4-(3-Chloro-4-hydroxyphenyl)benzoic acid , CAS No.96460-02-5

CAS: 96460-02-5 Cat. No.: C932939 Molecular Weight: 248.660

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CC(=C(C=C2)O)Cl)C(=O)O
• IUPAC Name: 4-(3-chloro-4-hydroxyphenyl)benzoic acid
• InChIKey: DSZNKPIJQYKSHJ-UHFFFAOYSA-N
• INCHI: 1S/C13H9ClO3/c14-11-7-10(5-6-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7,15H,(H,16,17)
• Molecular Weight: 248.660

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: Benzoic acids O-chlorophenols Benzoyl derivatives Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorinated biphenyl - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 2-halophenol - 2-chlorophenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Aryl halide - Aryl chloride - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 248.660 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 248.024 Da
• Monoisotopic Mass: 248.024 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 274.000
• 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