(S)-2-(3,4-dichlorophenyl)pent-4-enoic acid - ≥95% , CAS No.147643-57-0

CAS: 147643-57-0 Cat. No.: S1281654 Peso molecular: 245.11 PubChem CID: 15261879

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=CCC(C1=CC(=C(C=C1)Cl)Cl)C(=O)O
• IUPAC Name: (2S)-2-(3,4-dichlorophenyl)pent-4-enoic acid
• InChIKey: KPZNUENYSGBIBF-QMMMGPOBSA-N
• INCHI: 1S/C11H10Cl2O2/c1-2-3-8(11(14)15)7-4-5-9(12)10(13)6-7/h2,4-6,8H,1,3H2,(H,14,15)/t8-/m0/s1
• Isómeros SMILES: C=CC[C@@H](C1=CC(=C(C=C1)Cl)Cl)C(=O)O
• PubChem CID: 15261879
• Peso molecular: 245.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,2-dichlorobenzene - Aryl halide - Aryl chloride - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 245.100 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 244.006 Da
• Monoisotopic Mass: 244.006 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 243.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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