Polychloroprene - 85% trans, 10% cis , CAS No.9010-98-4

CAS: 9010-98-4 Cat. No.: P466846 Formula: [-CH₂CH=C(Cl)CH₂-]n EC Number: 618-463-8 PubChem CID: 31369

GRADE & PURITY 85% trans, 10% cis

Synonyms

2-Cloro-1,3-butadiene [Italian]|CHLOROPRENE [IARC]|Chloroprene, uninhibited [Forbidden]|Cloroprene|Cloroprene [Italian]|2-Chlorobutadiene|CHLOROPRENE [HSDB]|Chloroprene, inhibited|Chloropreen [Dutch]|.beta.-Chlorobutadiene|2-Cloro-1,3-butadiene|CHLOROPRENE|.beta.-Chloroprene|2-Chlor-1,3-butadien|2-Chlorobuta-1,3-diene|2-Chloor-1,3-butadieen [Dutch]|2-Chloroprene|2-Chloor-1,3-butadieen|Chloropren|Chloroprene, inhibited [UN1991] [Flammable liquid, Poison]|CHLORO-1,3-BUTADIENE, 2-|Chloropren [German, Polish]|Chloropren(GERMAN, POLISH)|Chloropreen|1,3-Butadiene, 2-chloro-|2-Chlorobutadiene 1,3|2-Chlorobuta-1,3-diene;2-Chloro-1,3-butadiene;1,3-Butadiene, 2-chloro-|Chlorobutadiene|Chloroprene, uninhibited|2-Chlor-1,3-butadien [German]|2-Chloro-1,3-butadiene

Storage

Room temperature

Specifications

Synonyms

2-Cloro-1,3-butadiene [Italian] | CHLOROPRENE [IARC] | Chloroprene, uninhibited [Forbidden] | Cloroprene | Cloroprene [Italian] | 2-Chlorobutadiene | CHLOROPRENE [HSDB] | Chloroprene, inhibited | Chloropreen [Dutch] | .beta.-Chlorobutadiene | 2-Cloro-1,3-butadiene | CHLOROPRENE | .beta.-Chloroprene | 2-Chlor-1,3-butadien | 2-Chlorobuta-1, Show more

Specifications & Purity

85% trans, 10% cis

Storage

Room temperature

Names and Identifiers

Canonical Smiles

C=CC(=C)Cl

IUPAC Name

2-chlorobuta-1,3-diene

InChIKey

YACLQRRMGMJLJV-UHFFFAOYSA-N

INCHI

1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2

Isomeric SMILES

C=CC(=C)Cl

PubChem CID

31369

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Vinyl halides
      • Subclass Vinyl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Vinyl halides
• Subclass: Vinyl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinyl chlorides
• Alternative Parents: Chloroalkenes Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Chloroalkene - Haloalkene - Vinyl chloride - Hydrocarbon derivative - Organochloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom.
• External Descriptors: chloroolefin

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Melt Point(°C): Tg−48℃
• Molecular Weight: 88.530 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 88.008 Da
• Monoisotopic Mass: 88.008 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 54.700
• 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