4-Chlorodiphenyl ether - ≥97% , CAS No.7005-72-3

CAS: 7005-72-3 Cat. No.: C769250 Molecular Weight: 204.65 EC Number: 230-281-7

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

4-Chlorodiphenyl ether is halogenated diphenyl ether. It is an estrogenic contaminant and its effect on the growth of endometrial implants has been investigated.Dehalogenations of 4-chlorodiphenyl ether at 375°C over CaO/Ca(OH)2 has been reported.

Purpose：

4-Chlorodiphenyl ether can be used in the preparation of 4′-chloro-2,2′,3,3′,4,5,5′,6,6′-nonabromodiphenyl ether (Cl-BDE-208), an internal standard used in the analysis of highly brominated diphenyl ethers.

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)OC2=CC=C(C=C2)Cl
• IUPAC Name: 1-chloro-4-phenoxybenzene
• InChIKey: PGPNJCAMHOJTEF-UHFFFAOYSA-N
• INCHI: 1S/C12H9ClO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H
• Isomeric SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)Cl
• WGK Germany: 3
• Molecular Weight: 204.65

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Chlorobenzenes Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Phenol ether - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

• Sensitivity: light & Moisture sensitive
• Flash Point(°F): >235.4 °F
• Flash Point(°C): >113 °C
• Boil Point(°C): 161-162 °C/19 mmHg (lit.)
• Molecular Weight: 204.650 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 204.034 Da
• Monoisotopic Mass: 204.034 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 158.000
• 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