3-Chlorophenyl isocyanate - ≥98% , CAS No.2909-38-8

CAS: 2909-38-8 Cat. No.: C107899 Formula: C₇H₄ClNO Molecular Weight: 153.57 Beilstein Registry Number: 742445 EC Number: 220-822-5

GRADE & PURITY ≥98%

Synonyms

3-chloro-1-isocyanato benzene | AKOS000119286 | 3-chloro-1-isocyanato-benzene | NSC76588 | NSC-76588 | E78077 | m-Chlorfenylisokyanat [Czech] | 3-Chlorophenylisocyanate | WLN: OCNR CG | BP-12958 | Isocyanic Acid 3-Chlorophenyl Ester | SCHEMBL58110 | EC 22

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3-chloro-1-isocyanato benzene | AKOS000119286 | 3-chloro-1-isocyanato-benzene | NSC76588 | NSC-76588 | E78077 | m-Chlorfenylisokyanat [Czech] | 3-Chlorophenylisocyanate | WLN: OCNR CG | BP-12958 | Isocyanic Acid 3-Chlorophenyl Ester | SCHEMBL58110 | EC 22

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

504752856

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752856

Canonical Smiles

C1=CC(=CC(=C1)Cl)N=C=O

IUPAC Name

1-chloro-3-isocyanatobenzene

InChIKey

HHIRBXHEYVDUAM-UHFFFAOYSA-N

INCHI

1S/C7H4ClNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

Isomeric SMILES

C1=CC(=CC(=C1)Cl)N=C=O

WGK Germany

2

RTECS

NQ8560000

UN Number

2206

Molecular Weight

153.57

Beilstein

742445

Reaxy-Rn

742445

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742445&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,Heat Sensitive
• Refractive Index: 1.559
• Flash Point(°F): 179.6 °F
• Flash Point(°C): 82 °C
• Boil Point(°C): 113-114°C
• Melt Point(°C): -4°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