2-(2,5-Dichlorobenzoyl)benzoic acid , CAS No.106022-00-8

CAS: 106022-00-8 Cat. No.: D1015861 Molecular Weight: 295.100

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)Cl)Cl)C(=O)O
• IUPAC Name: 2-(2,5-dichlorobenzoyl)benzoic acid
• InChIKey: QEHSEHBYRXACBO-UHFFFAOYSA-N
• INCHI: 1S/C14H8Cl2O3/c15-8-5-6-12(16)11(7-8)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)
• Molecular Weight: 295.100

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Benzoic acids Dichlorobenzenes Benzoyl derivatives Aryl chlorides Vinylogous halides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 1,4-dichlorobenzene - Aryl ketone - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 295.100 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 293.985 Da
• Monoisotopic Mass: 293.985 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 359.000
• 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