1-Chloro-4-(2-chloroethyl)benzene - ≥97% , CAS No.32327-70-1

CAS: 32327-70-1 Cat. No.: C588724 Molecular Weight: 175.06 EC Number: 835-838-3

GRADE & PURITY ≥97%

Synonyms

DTXSID10396446 | A5803 | FT-0660327 | MFCD00045294 | KMXUKZCMNKLUTF-UHFFFAOYSA-N | 2-(4-CHLOROPHENYL)ETHYL CHLORIDE | AMY14369 | SCHEMBL130660 | 1-chloro-4-(2-chloro-ethyl)-benzene | 1-chloro-4-(2-chloroethyl)benzene | Benzene, 1-chloro-4-(2-chloroethyl)-

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

DTXSID10396446 | A5803 | FT-0660327 | MFCD00045294 | KMXUKZCMNKLUTF-UHFFFAOYSA-N | 2-(4-CHLOROPHENYL)ETHYL CHLORIDE | AMY14369 | SCHEMBL130660 | 1-chloro-4-(2-chloro-ethyl)-benzene | 1-chloro-4-(2-chloroethyl)benzene | Benzene, 1-chloro-4-(2-chloroethyl)-

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

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(=CC=C1CCCl)Cl
• IUPAC Name: 1-chloro-4-(2-chloroethyl)benzene
• InChIKey: KMXUKZCMNKLUTF-UHFFFAOYSA-N
• INCHI: 1S/C8H8Cl2/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5-6H2
• Isomeric SMILES: C1=CC(=CC=C1CCCl)Cl
• Molecular Weight: 175.06
• Reaxy-Rn: 508138
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508138&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 Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - 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

• Boil Point(°C): 70°/ .8mm
• Molecular Weight: 175.050 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 174 Da
• Monoisotopic Mass: 174 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 85.300
• 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