4-(4-Acetylphenyl)-2-chlorobenzoic acid - ≥95% , CAS No.1261938-19-5

CAS: 1261938-19-5 Cat. No.: A1028382 Peso molecular: 274.7 PubChem CID: 53226052

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: CC(=O)C1=CC=C(C=C1)C2=CC(=C(C=C2)C(=O)O)Cl
• IUPAC Name: 4-(4-acetylphenyl)-2-chlorobenzoic acid
• InChIKey: UETBZAAXXXTMFP-UHFFFAOYSA-N
• INCHI: 1S/C15H11ClO3/c1-9(17)10-2-4-11(5-3-10)12-6-7-13(15(18)19)14(16)8-12/h2-8H,1H3,(H,18,19)
• Isómeros SMILES: CC(=O)C1=CC=C(C=C1)C2=CC(=C(C=C2)C(=O)O)Cl
• PubChem CID: 53226052
• Peso molecular: 274.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: Alkyl-phenylketones Halobenzoic acids 2-halobenzoic acids Benzoic acids Acetophenones Benzoyl derivatives Aryl alkyl ketones 1-carboxy-2-haloaromatic compounds Chlorobenzenes Aryl chlorides Vinylogous halides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorinated biphenyl - Alkyl-phenylketone - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Acetophenone - Benzoic acid - Benzoic acid or derivatives - Phenylketone - 1-carboxy-2-haloaromatic compound - Benzoyl - Aryl ketone - Aryl alkyl ketone - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Ketone - Carboxylic acid derivative - Carboxylic acid - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl 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

Propiedades químicas y físicas

• Peso molecular: 274.700 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 274.04 Da
• Monoisotopic Mass: 274.04 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 347.000
• 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