Chlorotetrolic acid - ≥95% , CAS No.13280-03-0

CAS: 13280-03-0 Cat. No.: C1049837 Peso molecular: 118.520 Número EC: 840-213-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C(C#CC(=O)O)Cl
• IUPAC Name: 4-chlorobut-2-ynoic acid
• InChIKey: HWIXWJHXUZIGJF-UHFFFAOYSA-N
• INCHI: 1S/C4H3ClO2/c5-3-1-2-4(6)7/h3H2,(H,6,7)
• Peso molecular: 118.520

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Halogenated fatty acids
• Alternative Parents: Unsaturated fatty acids Straight chain fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Halogenated fatty acid - Straight chain fatty acid - Unsaturated fatty acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organochloride - Organohalogen compound - Alkyl halide - Organic oxygen compound - Alkyl chloride - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as halogenated fatty acids. These are fatty acids with a chain that carries a halogen atom (Cl,F,I,Br).
• 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

Propiedades químicas y físicas

• Peso molecular: 118.520 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 117.982 Da
• Monoisotopic Mass: 117.982 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 127.000
• 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