2-Chlorophenyl Isocyanate - ≥98% , CAS No.3320-83-0

CAS: 3320-83-0 Cat. No.: C107898 Molecular Weight: 153.57 EC Number: 222-023-7

GRADE & PURITY ≥98%

Synonyms

NSC8761 | NSC-8761 | o-Chlorophenyl isocyanate | F1945-0011 | Benzene, 1-chloro-2-isocyanato- | C13353 | PS-10307 | 2-chloro-1-isocyanatobenzene | 2-chloro-1-isocyanato-benzene | 2-Chlorophenyl isocyanate, 98% | EINECS 257-001-6 | Hexanedioic acid,2,2,3,3

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

2-Chlorophenyl isocyanate has been used: . as standard to investigate the photocatalytic degradation of Monuron over TiO2 suspensions . in the preparation of 2-(2-chlorophenylamino)-3,5-dihydro-5,5-dimethyl-3-phenyl-6H-imidazo[1,2-b]-1,2,4-triazol-6-one . in synthesis of pentenylated β-cyclodextrin chlorophenyl carbamates

Specifications

Synonyms

NSC8761 | NSC-8761 | o-Chlorophenyl isocyanate | F1945-0011 | Benzene, 1-chloro-2-isocyanato- | C13353 | PS-10307 | 2-chloro-1-isocyanatobenzene | 2-chloro-1-isocyanato-benzene | 2-Chlorophenyl isocyanate, 98% | EINECS 257-001-6 | Hexanedioic acid, 2, 2, 3, 3

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185335
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185335
• Canonical Smiles: C1=CC=C(C(=C1)N=C=O)Cl
• IUPAC Name: 1-chloro-2-isocyanatobenzene
• InChIKey: NOHQUGRVHSJYMR-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
• Isomeric SMILES: C1=CC=C(C(=C1)N=C=O)Cl
• WGK Germany: 2
• Molecular Weight: 153.57
• Reaxy-Rn: 386478
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=386478&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: 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 - Aryl chloride - Aryl halide - Isocyanate - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar 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: Moisture sensitive.
• Refractive Index: 1.5575
• Flash Point(°F): 89 °C
• Flash Point(°C): 89°C
• Boil Point(°C): 83-84°C
• Molecular Weight: 153.560 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 152.998 Da
• Monoisotopic Mass: 152.998 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 154.000
• 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

References

1. Fei Zheng, Xiao-Yu Yang, Peng-Qing Bi, Meng-Si Niu, Cheng-Kun Lv, Lin Feng, Xiao-Tao Hao, Kenneth P. Ghiggino.  (2017)  Improved compatibility of DDAB-functionalized graphene oxide with a conjugated polymer by isocyanate treatment.  RSC Advances,  7  (29): (17633-17639).  [PMID:] [10.1039/C6RA28652F]