2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoic Acid , CAS No.199339-51-0

CAS: 199339-51-0 Cat. No.: H1029360 Molecular Weight: 282.22 PubChem CID: 2782700

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C(F)(F)F)C2=CC(=C(C=C2)O)C(=O)O
• IUPAC Name: 2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoic acid
• InChIKey: VCDYVHGVQMIZSJ-UHFFFAOYSA-N
• INCHI: 1S/C14H9F3O3/c15-14(16,17)10-3-1-2-8(6-10)9-4-5-12(18)11(7-9)13(19)20/h1-7,18H,(H,19,20)
• Isomeric SMILES: C1=CC(=CC(=C1)C(F)(F)F)C2=CC(=C(C=C2)O)C(=O)O
• PubChem CID: 2782700
• Molecular Weight: 282.22

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: Biphenyls and derivatives
• Alternative Parents: Trifluoromethylbenzenes Salicylic acids Benzoic acids Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Trifluoromethylbenzene - Hydroxybenzoic acid - Salicylic acid or derivatives - Salicylic acid - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 282.210 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 282.05 Da
• Monoisotopic Mass: 282.05 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 356.000
• 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