2，3，3-Trichloroacrylic acid - ≥97% , CAS No.2257-35-4

CAS: 2257-35-4 Cat. No.: T693627 Molecular Weight: 175.39 EC Number: 218-856-0 PubChem CID: 16742

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(=C(Cl)Cl)(C(=O)O)Cl
• IUPAC Name: 2,3,3-trichloroprop-2-enoic acid
• InChIKey: WMUBNWIGNSIRDH-UHFFFAOYSA-N
• INCHI: 1S/C3HCl3O2/c4-1(2(5)6)3(7)8/h(H,7,8)
• Isomeric SMILES: C(=C(Cl)Cl)(C(=O)O)Cl
• PubChem CID: 16742
• Molecular Weight: 175.39

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Vinyl halides
• Subclass: Vinylogous halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinylogous halides
• Alternative Parents: Alpha-halocarboxylic acids Vinyl chlorides Monocarboxylic acids and derivatives Chloroalkenes Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Vinyl chloride - Haloalkene - Chloroalkene - Organic oxide - Organochloride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as vinylogous halides. These are organic compounds containing a halogen atom, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) 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

• Molecular Weight: 175.390 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 173.904 Da
• Monoisotopic Mass: 173.904 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 135.000
• 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