Cas no 40397-90-8 (3-Chloro-2-methylphenyl isocyanate)

3-Chloro-2-methylphenyl isocyanate is a reactive organic compound primarily used as an intermediate in the synthesis of agrochemicals, pharmaceuticals, and specialty polymers. Its key advantages include high reactivity due to the isocyanate functional group, enabling efficient incorporation into ureas, carbamates, and other derivatives. The chloro and methyl substituents on the phenyl ring enhance its selectivity in electrophilic reactions, making it valuable for tailored chemical modifications. This compound is typically handled under controlled conditions due to its moisture sensitivity and potential irritancy. Its stability in anhydrous environments ensures consistent performance in synthetic applications, particularly in the development of active ingredients and advanced materials.
3-Chloro-2-methylphenyl isocyanate structure
40397-90-8 structure
Product Name:3-Chloro-2-methylphenyl isocyanate
CAS No:40397-90-8
MF:C8H6ClNO
MW:167.592340946198
MDL:MFCD00037036
CID:89422
PubChem ID:2735770
Update Time:2025-11-01

3-Chloro-2-methylphenyl isocyanate Chemical and Physical Properties

Names and Identifiers

    • 3-Chloro-2-methylphenyl isocyanate
    • 1-Chloro-3-isocyanato-2-methylbenzene
    • C8H6ClNO
    • 2-Chloro-6-isocyanatotoluene
    • 3-Chlor-2-methyl-1-isocyanato-benzol
    • 3-Chlor-2-methyl-phenylisocyanat
    • 3-chloro-2-methylbenzenisocyanate
    • 3-chloro-o-tolylisocyanate
    • 1-Chloro-3-isocyanato-2-methyl-benzene
    • DTXSID40370931
    • A825087
    • 40397-90-8
    • AKOS000265406
    • SCHEMBL1021665
    • NGQMCUWZGVMILT-UHFFFAOYSA-N
    • EN300-146742
    • 3-Chloro-2-methylphenyl isocyanate, 98%
    • SB37066
    • BB 0254652
    • Benzene, 1-chloro-3-isocyanato-2-methyl-
    • 3-Chloro-2-methylphenylisocyanate
    • MFCD00037036
    • 1-chloranyl-3-isocyanato-2-methyl-benzene
    • FT-0615356
    • BS-42254
    • STK504591
    • DB-049580
    • ALBB-007521
    • G77513
    • MDL: MFCD00037036
    • Inchi: 1S/C8H6ClNO/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3
    • InChI Key: NGQMCUWZGVMILT-UHFFFAOYSA-N
    • SMILES: ClC1=CC=CC(=C1C)N=C=O
    • BRN: 2691111

Computed Properties

  • Exact Mass: 167.01400
  • Monoisotopic Mass: 167.014
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 177
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 3.7
  • Topological Polar Surface Area: 29.4A^2

Experimental Properties

  • Color/Form: fluid
  • Density: 1.247?g/mL?at 25?°C(lit.)
  • Boiling Point: 95?°C/9?mmHg(lit.)
  • Flash Point: Degrees Fahrenheit:230°F
    Degrees Celsius:110°C
  • Refractive Index: n20/D 1.56(lit.)
  • PSA: 29.43000
  • LogP: 2.61570
  • Sensitiveness: Moisture Sensitive/Lachrymatory
  • Solubility: Hydrolyzable
  • Vapor Pressure: 0.0±0.5 mmHg at 25°C

3-Chloro-2-methylphenyl isocyanate Security Information

  • Symbol: GHS07
  • Signal Word:Warning
  • Hazard Statement: H302-H312-H315-H319-H332-H335
  • Warning Statement: P261-P280-P305+P351+P338
  • Hazardous Material transportation number:UN 2206 6.1/PG 3
  • WGK Germany:3
  • Hazard Category Code: 20/21/22-36/37/38
  • Safety Instruction: S26-S36
  • Hazardous Material Identification: Xn
  • HazardClass:6.1
  • PackingGroup:III
  • Packing Group:III
  • Hazard Level:6.1
  • Safety Term:6.1
  • Packing Group:III
  • Risk Phrases:R20/21/22; R36/37/38
  • Storage Condition:storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)

3-Chloro-2-methylphenyl isocyanate Customs Data

  • HS CODE:2929109000
  • Customs Data:

    China Customs Code:

    2929109000

    Overview:

    2929109000. Other isocyanates. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2929109000. other isocyanates. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

3-Chloro-2-methylphenyl isocyanate Pricemore >>

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Additional information on 3-Chloro-2-methylphenyl isocyanate

3-Chloro-2-methylphenyl Isocyanate (CAS No. 40397-90-8): An Overview of Its Properties, Applications, and Recent Research

3-Chloro-2-methylphenyl isocyanate (CAS No. 40397-90-8) is a versatile organic compound that has gained significant attention in the fields of chemistry, pharmaceuticals, and materials science. This compound is characterized by its unique structure, which includes a chloro and a methyl substituent on the phenyl ring, along with an isocyanate functional group. These features contribute to its reactivity and utility in various chemical reactions and applications.

The chemical formula of 3-Chloro-2-methylphenyl isocyanate is C8H6ClNO, and it has a molecular weight of approximately 165.59 g/mol. The compound is typically a colorless to pale yellow liquid at room temperature and has a distinct odor. Its physical properties, such as boiling point and solubility, make it suitable for use in a variety of synthetic processes.

In the realm of synthetic chemistry, 3-Chloro-2-methylphenyl isocyanate is primarily used as an intermediate in the synthesis of various organic compounds. One of its key applications is in the production of urethanes and polyurethanes, which are widely used in coatings, adhesives, and elastomers. The reactivity of the isocyanate group allows it to readily form urethane linkages with alcohols, making it an essential building block in polymer science.

Beyond its use in polymer synthesis, 3-Chloro-2-methylphenyl isocyanate has also found applications in the pharmaceutical industry. Recent research has explored its potential as a precursor for the synthesis of novel drugs and drug candidates. For instance, studies have shown that derivatives of this compound can exhibit anti-inflammatory and anti-cancer properties. These findings highlight the compound's versatility and potential for further development in medicinal chemistry.

In the context of materials science, 3-Chloro-2-methylphenyl isocyanate has been investigated for its use in the development of advanced materials with specific properties. One notable application is in the creation of functional coatings with improved adhesion and durability. The unique combination of the chloro and methyl substituents on the phenyl ring provides enhanced chemical stability and reactivity, making it an attractive choice for formulating high-performance coatings.

The environmental impact of chemicals like 3-Chloro-2-methylphenyl isocyanate is an important consideration in their use and development. Recent studies have focused on understanding the biodegradability and environmental fate of this compound. While initial findings suggest that it does not pose significant environmental risks when used responsibly, ongoing research continues to explore ways to minimize any potential adverse effects.

Safety guidelines for handling 3-Chloro-2-methylphenyl isocyanate are essential to ensure the well-being of workers and the environment. Proper personal protective equipment (PPE) should be used when handling this compound, including gloves, goggles, and appropriate respiratory protection. Additionally, storage conditions should be carefully controlled to prevent exposure to heat or moisture, which can affect its stability.

In conclusion, 3-Chloro-2-methylphenyl isocyanate (CAS No. 40397-90-8) is a valuable compound with a wide range of applications in chemistry, pharmaceuticals, and materials science. Its unique structure and reactivity make it an essential intermediate in various synthetic processes. Ongoing research continues to uncover new potential uses and improve our understanding of its properties and environmental impact. As such, it remains an important focus for scientists and researchers working in these fields.

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