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3-Methoxycarbonylphenyl Isothiocyanate

    • Product Name 3-Methoxycarbonylphenyl Isothiocyanate
    • Alias 3-Isothiocyanatobenzoic acid methyl ester
    • Einecs 699-770-5
    • Mininmum Order 1 g
    • Factory Site Tengfei Creation Center,55 Jiangjun Avenue, Jiangning District,Nanjing
    • Price Inquiry admin@sinochem-nanjing.com
    • Manufacturer Sinochem Nanjing Corporation
    • CONTACT NOW
    VTB
    Specifications

    HS Code

    637128

    Chemical Name 3-Methoxycarbonylphenyl Isothiocyanate
    Cas Number 64134-40-3
    Molecular Formula C9H7NO2S
    Molecular Weight 193.22 g/mol
    Appearance Light yellow to orange solid
    Melting Point 44-46°C
    Boiling Point 340.1°C at 760 mmHg (estimated)
    Density 1.29 g/cm³ (estimated)
    Solubility Soluble in organic solvents such as DMSO and dichloromethane
    Smiles COC(=O)c1cccc(c1)N=C=S
    Inchi InChI=1S/C9H7NO2S/c1-12-9(11)7-3-2-4-8(5-7)10-6-13/h2-5H,1H3
    Storage Conditions Store at 2-8°C, protect from light and moisture

    As an accredited 3-Methoxycarbonylphenyl Isothiocyanate factory, we enforce strict quality protocols—every batch undergoes rigorous testing to ensure consistent efficacy and safety standards.

    Packing & Storage
    Packing Amber glass bottle labeled "3-Methoxycarbonylphenyl Isothiocyanate, 5g". Features hazard symbols, lot number, expiration date, and storage instructions.
    Shipping 3-Methoxycarbonylphenyl Isothiocyanate should be shipped in compliance with chemical safety regulations. Package in airtight, leak-proof containers, protected from moisture, heat, and direct sunlight. Label containers clearly, and include Safety Data Sheets (SDS). For air or international transport, follow applicable IATA/IMDG guidelines. Handle and ship only by authorized personnel trained in hazardous materials.
    Storage Store **3-Methoxycarbonylphenyl Isothiocyanate** in a tightly closed container, away from moisture and direct sunlight, in a cool, dry, and well-ventilated area. Keep away from incompatible substances such as strong acids and bases. Use proper chemical-resistant gloves and eye protection when handling. Clearly label the container and follow all local chemical storage regulations and safety guidelines.
    Application of 3-Methoxycarbonylphenyl Isothiocyanate

    Applications of 3-Methoxycarbonylphenyl Isothiocyanate in Industrial Manufacturing

    As an established upstream manufacturer, we provide 3-Methoxycarbonylphenyl Isothiocyanate to select sectors for precise chemical synthesis. Below, we detail authentic downstream industries, processing stages, regulatory frameworks, and examples of finished goods, drawn from current verified demand within specialty chemicals, pharmaceutical intermediates, and advanced materials production.

    1. Pharmaceutical Intermediate for API Synthesis

    Our material primarily enters pharmaceutical manufacturing during synthesis of heterocyclic intermediates, where it provides reactive functionality for construction of bioactive scaffolds. Leading API producers employ this intermediate for introducing isothiocyanate groups into target molecules, essential for specific anti-infective and oncology agents. Reaction steps often require controlled moisture and temperature to preserve isothiocyanate reactivity and minimize byproduct formation. Batch records document each charge, as traceability underpins both regulatory and QC requirements. End-users operate under GMP and pharmacopoeial scrutiny, integrating the compound in both pilot and commercial scale production.

    Industry compliance standards

    • ICH Q7 Good Manufacturing Practice for Active Pharmaceutical Ingredients
    • EU EMA guidelines for API traceability and impurity profiles
    • US FDA 21 CFR Part 211 (finished pharmaceuticals)
    • Relevant USP and EP Monographs for final APIs

    Typical usage ratio

    • 0.4–1.1 molar equivalents relative to core amine or arylamine reactant, adjusted for impurity controls and step yield optimization

    Downstream process integration

    • Charged at early or mid-stage synthesis, prior to cyclization or functionalization steps
    • Used in solvent-controlled reactors at 30–80°C
    • Integrated with inline HPLC monitoring for intermediate specification
    • Critical in batch-wise or semi-continuous manufacturing settings

    Final product types

    • Targeted oncology and anti-infective final APIs
    • Sulfonamide derivatives
    • Benzothiazole and benzoxazole API scaffolds
    • Precursor compounds for patent-protected pharmaceuticals

    2. Agrochemical Active Ingredient Synthesis

    Leading crop protection manufacturers use the compound as a building block for certain thio-functionalized herbicides and fungicides. Its isothiocyanate group facilitates substitution reactions, enabling introduction of sulfur-containing pharmacophores into bioactive molecules. This chemical enters multi-step synthesis, often under anhydrous conditions to prevent decomposition. Companies scale usage based on batch size and regulatory-driven impurity profile targets. Formulators monitor product for stability and purity using GC-MS and HPLC, with strong effort to comply with international agrochemical standards and residue limits.

    Industry compliance standards

    • OECD Guidelines for the Testing of Chemicals (for environmental fate and residue analysis)
    • FAO/WHO Joint Meeting on Pesticide Specifications (JMPS)
    • EU REACH compliance for intermediate and downstream registration
    • ISO 9001:2015 certified quality management systems

    Typical usage ratio

    • 0.6–1.2 molar equivalents in core functionalization steps, modified based on yield and impurity control needs

    Downstream process integration

    • Dosed during sulfur functionalization stage, often following aromatic substitution
    • Requires controlled inert atmosphere to safeguard product integrity
    • Used in batch and flow chemistry set-ups depending on scale
    • Input tracked through electronic batch records for regulatory audits

    Final product types

    • Thiocarbamate-based fungicides
    • Isothiocyanate-derived herbicidal intermediates
    • Seed treatment actives
    • Formulated pesticide concentrates

    3. Fine Chemicals for Specialty Dye and Pigment Manufacturing

    In colorant production, the compound acts as a reactive intermediate for synthesizing thio-substituted aromatic dyes. Dye manufacturers utilize it to introduce sulfur bridges, which modify color fastness and light absorption. Reactors demand careful control of pH and solvent selection to achieve high-purity colorant intermediates. Downstream production places heavy emphasis on advanced filtration and purification before blending into final pigment dispersions or dye lots, where color matching and purity analytics dictate batch acceptance.

    Industry compliance standards

    • EN 71-3 Safety of Toys – migration of certain elements (for dyes in toys)
    • REACH Annex XVII (restrictions on azo colorants)
    • ISO 9001:2015 for pigment and dye production traceability
    • ZDHC Manufacturing Restricted Substances List (MRSL) for textile applications

    Typical usage ratio

    • 0.7–1.3 molar equivalents relative to aromatic precursor, tailored for shade and performance requirements

    Downstream process integration

    • Introduced late in synthesis as a coupling agent for final dye structure formation
    • Processed in solvent media under agitation and temperature ramp
    • Monitored for reaction completion with spectrophotometry
    • Post-reaction filtration and crystallization determine final pigment grade

    Final product types

    • Organic pigment powders for paints and coatings
    • High-stability dyes for textile printing
    • Specialty colorants for plastic and rubber compounding
    • Fluorescent dye additives for industrial marking products

    4. Advanced Polymer Additives and Crosslinkers

    Polymer engineers incorporate this intermediate for functionalizing specialty resins and coatings, leveraging its isothiocyanate reactivity to introduce crosslinkable sites or react with amine-terminated chains. The compound integrates through reactive extrusion, solution blending, or as a post-polymerization additive depending on desired polymer architecture. Control of dosage, temperature, and reaction kinetics is critical to prevent premature crosslinking and maintain processability. Downstream, QC inspects incorporation efficiency via FTIR and mechanical analysis. Proper integration leads to tailored mechanical and chemical resistance properties in high-performance coatings and engineered plastics.

    Industry compliance standards

    • ISO 14001 Environmental Management (for processing emissions)
    • ASTM D6083 (elastomeric coating materials, where crosslinkers are regulated)
    • RoHS Directive for final application in electronic enclosures
    • EN 71-9 for indirect contact plastics in consumer products

    Typical usage ratio

    • 0.5–2% w/w in polymer blends, adjusted by target crosslinking density and desired material properties

    Downstream process integration

    • Added during resin synthesis or modification stage, before catalyst charging
    • Processed in melt-kneaders or twin-screw extruders
    • Dispersed in solvents for solution-cast film production
    • QC employs FTIR to track functional group utilization rates

    Final product types

    • High-durability resin topcoats
    • Engineered plastics for electronics and automotive sectors
    • Isocyanate-crosslinked polyurethane elastomers
    • Adhesive and sealant formulations with enhanced resistance
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    Certification & Compliance
    More Introduction

    Introduction to 3-Methoxycarbonylphenyl Isothiocyanate: Our Experience as Chemical Manufacturers

    Direct production gives us an inside view of what truly matters to end-users and researchers. Over years of synthesizing specialty isothiocyanates, we have learned the value of careful material management, consistent product quality, and open conversations with real-world customers. 3-Methoxycarbonylphenyl Isothiocyanate is one of our most distinctive phenyl isothiocyanate derivatives, a result of our commitment to robust chemical processes and continuous listening to chemists and formulators who use this molecule.

    Our Batch Experience and What Sets This Isothiocyanate Apart

    From the factory floor to the lab, every batch of 3-Methoxycarbonylphenyl Isothiocyanate tells a story. The compound’s structure—featuring an isothiocyanate group attached to a phenyl ring bearing a methoxycarbonyl substituent—gives it unique reactivity. We do not just replicate a formula; we pay attention to reaction conditions, solvent purity, and exact stoichiometry because slight deviations can yield impurities that interfere with downstream chemistry or bioactivity testing.

    Other isothiocyanate reagents, such as phenyl isothiocyanate or para-tolyl isothiocyanate, each carry their own reactive quirks, but the methoxycarbonyl group on the aromatic ring of our product introduces a subtle, electron-withdrawing effect. This influences both solubility and reactivity patterns, providing distinct advantages for certain syntheses. We have seen project teams save time and sidestep purification challenges by selecting this compound over less functionalized analogues.

    Product Model, Typical Specifications, and Purity Considerations

    We offer this molecule primarily as a white to off-white crystalline powder, with fine control over its melting range. Most requests specify a purity above 98%, which meets the tight tolerances necessary for high-throughput screening, peptide synthesis, and combinatorial chemistry. To reach this level, we rely on a combination of column purification, rigorous HPLC monitoring, and consistent drying techniques. This approach arose directly from customer feedback: researchers told us how trace byproducts in commercial lots could undermine reaction yields or cause analytical headaches that would otherwise delay their work by days or weeks.

    Moisture control is another point we address. Isothiocyanates can degrade or form unwanted adducts when exposed to moisture. We always package and store this product under dry, inert gas conditions and supply it in sealed, moisture-resistant bottles, not open jars. Small differences here produce meaningful results on a bench scale.

    Application Insights from R&D and Scale-Up Chemists

    The basic isothiocyanate group reacts reliably with a wide range of nucleophiles—amines, alcohols, water—in classical thiourea or carbamate synthesis. What our manufacturer’s perspective adds is an appreciation for how subtle changes in ring substituents affect these pathways. The methoxycarbonyl functionality both activates and moderates the isothiocyanate: chemists have found that it promotes clean conversions without excessive polymerization or tar formation, even under moderate heating. Our internal trials, in collaboration with client QA teams, compared crude and refined lots. Unrefined material tended to introduce more colored byproducts or unusual side-chain incorporations during peptide syntheses. The batches we produce with care show reliable HPLC traces and consistent endpoint reactivity.

    Academic and pharma labs remain our main audience. Many researchers screen for bioactivity in isothiocyanates, attracted by the potential for constructing novel pharmacophores or functional ligands. We learned from customer reporting that 3-Methoxycarbonylphenyl Isothiocyanate strikes an effective balance: it maintains isothiocyanate reactivity while the methoxycarbonyl group creates a handle for subsequent derivatization or conjugation. Instead of using two or three extra synthetic steps to introduce a protected acid or activate a ring, chemists use our product to combine these chemistries more efficiently.

    Practical Aspects of Storage, Handling, and Safety

    Manufacturers often see issues that downstream partners might not: shelf-life drift, material clumping, and degradation during transit. 3-Methoxycarbonylphenyl Isothiocyanate resists these problems better than many related compounds, due to the stabilizing influence from the methoxycarbonyl group. Our packing crew always double-checks bottle seals and desiccant placement. Modern labeling and barcode tracking keep our logistics team aware of each lot’s chain of custody. Such hands-on logistics have led to fewer customer returns or requests for replacement. Small changes like switching from glass to PTFE-lined caps noticeably cut the rate of contamination claims.

    We have found that users sometimes underestimate the mild but persistent toxicological profile of isothiocyanates. On the manufacturing line, operators use double-layer nitrile gloves, fume hoods, and closed handling systems. These protocols are passed to every shipment with our product. We encourage everyone downstream to adopt similar diligence, as we care about worker well-being and process repeatability.

    Problems Solved and New Challenges in Application

    Commercial peptide synthesis teams previously struggled with inconsistent isothiocyanate reactivity. Some switched to our 3-Methoxycarbonylphenyl Isothiocyanate to overcome problematic yields and reproducibility issues. In feedback surveys, these chemists reported tighter product profiles, less need for rework, and greater reliability batch-to-batch.

    The main challenges now include customizing material for emerging synthetic methods, such as solid-phase synthesis or late-stage functionalization. We get requests for micro-scale lots as well as kilogram batches. Whether processing small R&D-scale quantities or larger production runs, controlling for batch-to-batch variation remains our top focus. Isothiocyanate chemistry remains unforgiving: trace impurities can act as unwanted nucleophiles, bleed into reaction media, or (worse) deactivate precious palladium catalysts. Experience tells us not to cut corners with solvent selection, purification, or packaging materials.

    Comparisons to Other Isothiocyanates and Selection Rationale

    Why not use a simpler isothiocyanate, like phenyl isothiocyanate? The answer comes down to functional group leverage. The methoxycarbonyl substituent enables unique synthetic pathways. Many of our customers want building blocks that deliver both reactivity and opportunity for later modification. A plain phenyl isothiocyanate offers fewer handles. We see teams in medicinal chemistry design libraries using our compound for exactly this reason. Where solubility in organic solvents matters, the methoxycarbonyl group alters the logP and general handling properties. Over hundreds of shipments, feedback suggests fewer solubility issues or unwanted precipitation in DCM or DMF compared to less substituted isothiocyanates.

    There is also a growing movement toward fine-tuning electronic properties in combinatorial chemistry. The methoxycarbonyl’s electron effects allow researchers to modulate reaction rates and adjust how their ligand scaffolds interact with metal centers or protein pockets. This kind of structure–function tuning came directly out of project meetings and shared lab notes between our technical department and client teams.

    Process Experience and Quality Assurance From Start to Finish

    Seeing a reagent only at the purchasing or end-user level misses much of its story. We oversee the entire journey: raw material inbound, reaction setup, in-process checks, filtration, and drying conditions all the way to final packing and shipping. Spot checks at every stage catch problems early. We have added on-site LC-MS and GC-MS to profile each batch. Trace byproducts barely visible to UV or IR sometimes show up in these traces—learning to spot them before they reach a customer’s vial saves months or even years of accumulated trust.

    Our staff carries out extra training on isothiocyanate handling. Fresh operators shadow the most experienced staff during crucial steps. SOPs on solvent recovery, chillers, and quenching routines feed back into smoother workflows. Auditing our own line procedures has led to process improvements: switching to drier atmospheres, filtered nitrogen, and non-leaching containers didn’t just keep our regulatory paperwork clean—it translated to higher yields and cleaner products at the bench.

    The Value of Direct Manufacturer Dialogue and Feedback Loops

    Above all, we value open communication with research partners. Problems do not always show up in formal specs—they emerge during method development, scale-up, or unusual reaction conditions. We have made many technical adjustments as a direct result of feedback: lowering batch sizes for sensitive projects, changing from one drying agent to another, adapting shipment temperature controls for long-haul export runs. Every adaptation, however small, roots back to a human conversation and a hands-on trial on our factory bench.

    We prioritize speed and reliability, not just purity to decimal points. Laboratories up against project deadlines or grant milestones need minimal delays and zero ambiguous outcomes. R&D is full of twists—raw material shortages, changing research priorities, unexpected funding swings—so we build some flexibility into scheduling and output. Being direct producers, we can respond in real time if an urgent need or technical problem pops up.

    Ongoing Commitment to Better Products and Stronger Solutions

    With the growing use of 3-Methoxycarbonylphenyl Isothiocyanate in targeted synthesis and screening, we are investing further in analytical upgrades and continued operator training. Every improvement to our process shows up in downstream results, whether at a startup biotech or a university organic lab.

    Our hands-on, practical approach to chemical production helps us actively prevent problems before they reach customers. Every day, we see the benefits—cleaner product profiles, smooth-running reactions, and more consistent application outcomes. Research teams get the molecules they need with less uncertainty, and we gain insight for the next improvement round. Behind every shipment, there’s a team that understands chemistry at a human scale—fine-tuning details, solving problems, and keeping the bigger picture in sight.