3-Chloro-2-methylphenyl isocyanate - ≥98% , CAS No.40397-90-8

CAS: 40397-90-8 Cat. No.: C170174 Molecular Weight: 167.59 EC Number: 626-598-9

GRADE & PURITY ≥98%

Synonyms

40397-90-8|1-chloro-3-isocyanato-2-methylbenzene|3-Chloro-2-methylphenyl isocyanate|3-Chloro-2-methylphenylisocyanate|1-chloro-3-isocyanato-2-methyl-benzene|Benzene, 1-chloro-3-isocyanato-2-methyl-|SCHEMBL1021665|DTXSID40370931|NGQMCUWZGVMILT-UHFFFAOYSA-N

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

3-Chloro-2-methylphenyl isocyanate, also known as 1-chloro-3-isocyanato-2-methylbenzene, is an organic building block containing an isocyanate group. Its Raman spectra, infrared spectra, ab initio and density functional theory (DFT) calculations have been reported.

Specifications

Synonyms

40397-90-8 | 1-chloro-3-isocyanato-2-methylbenzene | 3-Chloro-2-methylphenyl isocyanate | 3-Chloro-2-methylphenylisocyanate | 1-chloro-3-isocyanato-2-methyl-benzene | Benzene, 1-chloro-3-isocyanato-2-methyl- | SCHEMBL1021665 | DTXSID40370931 | NGQMCUWZGVMILT-UHFFFAOYSA-N

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192755
• Canonical Smiles: CC1=C(C=CC=C1Cl)N=C=O
• IUPAC Name: 1-chloro-3-isocyanato-2-methylbenzene
• InChIKey: NGQMCUWZGVMILT-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClNO/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3
• Isomeric SMILES: CC1=C(C=CC=C1Cl)N=C=O
• WGK Germany: 3
• Molecular Weight: 167.59
• Reaxy-Rn: 2691111
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2691111&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Toluenes Aryl chlorides Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Toluene - Aryl chloride - Aryl halide - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Air and moisture sensitive
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 95°C/9mmHg
• Molecular Weight: 167.590 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 167.014 Da
• Monoisotopic Mass: 167.014 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 177.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1