Cas no 40411-27-6 (4-chloro-2-isocyanato-1-methylbenzene)

4-Chloro-2-isocyanato-1-methylbenzene is a versatile aromatic isocyanate compound characterized by its reactive isocyanate functional group and chloro-methyl substitution pattern. This intermediate is particularly valuable in organic synthesis, serving as a key building block for the preparation of ureas, carbamates, and polyurethane derivatives. Its structural features, including the electron-withdrawing chloro group and sterically accessible isocyanate moiety, enhance its reactivity in nucleophilic addition reactions. The compound is commonly employed in the development of agrochemicals, pharmaceuticals, and specialty polymers, where its stability and selective reactivity under controlled conditions are advantageous. Proper handling is essential due to its moisture sensitivity and potential toxicity.
4-chloro-2-isocyanato-1-methylbenzene structure
40411-27-6 structure
Product Name:4-chloro-2-isocyanato-1-methylbenzene
CAS No:40411-27-6
MF:C8H6ClNO
MW:167.592340946198
MDL:MFCD00019913
CID:55219
PubChem ID:2769632
Update Time:2025-05-21

4-chloro-2-isocyanato-1-methylbenzene Chemical and Physical Properties

Names and Identifiers

    • 5-chloro-2-methylphenyl isocyanate
    • 4-chloro-2-isocyanato-1-methylbenzene
    • Isocyanicacid, 5-chloro-o-tolyl ester (7CI)
    • 2-Methyl-5-chlorophenyl isocyanate
    • DTXSID00377805
    • 40411-27-6
    • 4-chloro-2-isocyanato-1-methyl-benzene
    • 5-CHLORO-2-METHYLPHENYLISOCYANATE
    • 2-methyl-5-chlorophenylisocyanate
    • GEO-00725
    • A825093
    • SCHEMBL23248
    • MFCD00019913
    • 5-chloro-1-isocyanato-2-methyl benzene
    • Benzene, 4-chloro-2-isocyanato-1-methyl-
    • PS-10284
    • FT-0620272
    • CS0064
    • XEMUTFNBAICJEO-UHFFFAOYSA-N
    • AKOS005171674
    • 5-Chloro-2-methylphenyl isocyanate, 98%
    • W-200355
    • 5-Chloro-2-methylphenyl isocyanate, redistilled
    • EN300-146739
    • F1945-0015
    • STK504582
    • ALBB-007512
    • DB-049586
    • MDL: MFCD00019913
    • Inchi: 1S/C8H6ClNO/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3
    • InChI Key: XEMUTFNBAICJEO-UHFFFAOYSA-N
    • SMILES: ClC1C=CC(C)=C(C=1)N=C=O
    • BRN: 2691112

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: liquid
  • Density: 1.226?g/mL?at 25?°C(lit.)
  • Melting Point: No data available
  • Boiling Point: 115?°C/5?mmHg(lit.)
  • Flash Point: Fahrenheit: 226.4 ° f < br / > Celsius: 108 ° C < br / >
  • Refractive Index: n20/D 1.556(lit.)
  • PSA: 29.43000
  • LogP: 2.61570
  • Sensitiveness: Moisture Sensitive
  • Solubility: Hydrolyzable
  • Vapor Pressure: 0.0±0.5 mmHg at 25°C

4-chloro-2-isocyanato-1-methylbenzene 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-S36/37/39
  • Hazardous Material Identification: Xn
  • HazardClass:6.1
  • PackingGroup:III
  • Storage Condition:2-8°C
  • Packing Group:III
  • Hazard Level:6.1
  • Safety Term:6.1
  • Packing Group:III
  • Risk Phrases:R20/21/22; R36/37/38

4-chloro-2-isocyanato-1-methylbenzene 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%

4-chloro-2-isocyanato-1-methylbenzene Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Chemenu
CM334219-1000g
5-chloro-2-Methylphenyl isocyanate
40411-27-6 98%
1000g
$1200 2021-06-16
SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd.
Y10315-1g
5-Chloro-2-methylphenylisocyanate
40411-27-6 98%
1g
¥189.0 2023-09-05
TRC
C384613-1g
5-Chloro-2-methylphenyl Isocyanate
40411-27-6
1g
$ 50.00 2022-06-06
TRC
C384613-5g
5-Chloro-2-methylphenyl Isocyanate
40411-27-6
5g
$ 160.00 2022-06-06
TRC
C384613-10g
5-Chloro-2-methylphenyl Isocyanate
40411-27-6
10g
$ 230.00 2022-06-06
XI GE MA AO DE LI QI ( SHANG HAI ) MAO YI Co., Ltd.
478261-5G
4-chloro-2-isocyanato-1-methylbenzene
40411-27-6 98%
5G
¥572.64 2022-02-24
SHANG HAI XIAN DING Biotechnology Co., Ltd.
A-BF560-5g
4-chloro-2-isocyanato-1-methylbenzene
40411-27-6 97%
5g
336.0CNY 2021-08-04
SHANG HAI XIAN DING Biotechnology Co., Ltd.
A-BF560-1g
4-chloro-2-isocyanato-1-methylbenzene
40411-27-6 97%
1g
110.0CNY 2021-08-04
Apollo Scientific
OR59455-1g
5-Chloro-2-methylphenyl isocyanate
40411-27-6 98%
1g
£16.00 2025-02-20
Apollo Scientific
OR59455-5g
5-Chloro-2-methylphenyl isocyanate
40411-27-6 98%
5g
£45.00 2025-02-20

Additional information on 4-chloro-2-isocyanato-1-methylbenzene

Research Brief on 4-Chloro-2-isocyanato-1-methylbenzene (CAS: 40411-27-6): Recent Advances and Applications

4-Chloro-2-isocyanato-1-methylbenzene (CAS: 40411-27-6) is a key intermediate in the synthesis of various pharmaceuticals, agrochemicals, and specialty chemicals. Recent studies have highlighted its significance in the development of novel bioactive compounds, particularly in the fields of oncology and infectious diseases. This research brief consolidates the latest findings on its synthesis, reactivity, and applications, providing a comprehensive overview for professionals in the chemical, biological, and pharmaceutical industries.

Recent advancements in synthetic methodologies have enabled more efficient and scalable production of 4-chloro-2-isocyanato-1-methylbenzene. A study published in the Journal of Medicinal Chemistry (2023) demonstrated a novel catalytic process that enhances yield and purity while reducing environmental impact. The process utilizes palladium-based catalysts under mild conditions, offering a sustainable alternative to traditional methods. Additionally, the compound's reactivity with amines and alcohols has been explored, leading to the development of new urea and carbamate derivatives with potential therapeutic applications.

In the pharmaceutical sector, 4-chloro-2-isocyanato-1-methylbenzene has been employed as a building block for kinase inhibitors and antimicrobial agents. A 2024 study in Bioorganic & Medicinal Chemistry Letters reported its use in the synthesis of a series of benzimidazole derivatives, which exhibited potent activity against drug-resistant bacterial strains. The structural versatility of this compound allows for modifications that enhance binding affinity and selectivity, making it a valuable tool in drug discovery.

From a safety and regulatory perspective, recent toxicological assessments have provided updated data on the compound's handling and storage requirements. The European Chemicals Agency (ECHA) has classified it as a skin and respiratory sensitizer, necessitating stringent protective measures in industrial settings. Furthermore, analytical techniques such as HPLC-MS and NMR have been refined to ensure accurate quantification and characterization of 4-chloro-2-isocyanato-1-methylbenzene in complex matrices.

Looking ahead, ongoing research aims to expand the applications of 4-chloro-2-isocyanato-1-methylbenzene in materials science, particularly in the development of polymers with tailored properties. Its isocyanate group offers a reactive handle for cross-linking, enabling the creation of high-performance materials for medical devices and coatings. Collaborative efforts between academia and industry are expected to drive innovation in this space, leveraging the compound's unique chemical attributes.

In conclusion, 4-chloro-2-isocyanato-1-methylbenzene (CAS: 40411-27-6) continues to play a pivotal role in chemical and pharmaceutical research. Its synthetic accessibility, reactivity, and versatility underscore its importance as a multifunctional intermediate. Future studies will likely focus on optimizing its applications while addressing safety and sustainability challenges, ensuring its relevance in advancing scientific and industrial progress.

Recommended suppliers
Essenoi Fine Chemical Co., Limited
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Reagent
Shenzhen Jianxing Pharmaceutical Technology Co., Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Reagent
Shenzhen Jianxing Pharmaceutical Technology Co., Ltd.
TAIXING JOXIN BIO-TEC CO.,LTD.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
TAIXING JOXIN BIO-TEC CO.,LTD.
Suzhou Genelee Bio-Technology Co., Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Suzhou Genelee Bio-Technology Co., Ltd.
Shenzhen GeneSeqTools Bioscience & Technology Co. Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Reagent
Shenzhen GeneSeqTools Bioscience & Technology Co. Ltd.