4-Chlorophenyl chloroformate - ≥98% , CAS No.7693-45-0

CAS: 7693-45-0 Cat. No.: C139256 Formula: ClCO₂C₆H₄Cl Molecular Weight: 191.01 EC Number: 626-526-6

GRADE & PURITY ≥98%

Synonyms

AKOS015891076 | 4-Chlorophenyl carbonochloridate | p-Chlorophenyl chloroformate | 4-Chlorophenyl carbonochloridate; 4-Chlorophenyl chloroformate | DTXSID60227716 | MFCD00000638 | C2545 | 4-Chlorophenyl chloridocarbonate | 4-CHLOROPHENYLCHLOROFORMATE | STR

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

It was used in the preparation of N-hydroxy-N-methylcarbamate 4-chlorophenyl ester.

Specifications

Synonyms

AKOS015891076 | 4-Chlorophenyl carbonochloridate | p-Chlorophenyl chloroformate | 4-Chlorophenyl carbonochloridate; 4-Chlorophenyl chloroformate | DTXSID60227716 | MFCD00000638 | C2545 | 4-Chlorophenyl chloridocarbonate | 4-CHLOROPHENYLCHLOROFORMATE | STR

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

508809510

Canonical Smiles

C1=CC(=CC=C1OC(=O)Cl)Cl

IUPAC Name

(4-chlorophenyl) carbonochloridate

InChIKey

RYWGPCLTVXMMHO-UHFFFAOYSA-N

INCHI

1S/C7H4Cl2O2/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H

Isomeric SMILES

C1=CC(=CC=C1OC(=O)Cl)Cl

WGK Germany

3

Molecular Weight

191.01

Reaxy-Rn

1867968

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1867968&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxy compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxy compounds
• Alternative Parents: Chlorobenzenes Aryl chlorides Organic carbonic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Carbonic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.
• 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

• Solubility: It is soluble in organic solvents.
• Sensitivity: Moisture Sensitive,Heat Sensitive
• Refractive Index: 1.53
• Flash Point(°F): 217.4 °F
• Flash Point(°C): 103 °C
• Boil Point(°C): 102 °C/12 mmHg
• Molecular Weight: 191.010 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 189.959 Da
• Monoisotopic Mass: 189.959 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 141.000
• 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