3-Cyano-5-hydroxy-[1，1-biphenyl]-3-carboxylic acid - ≥95% , CAS No.1258637-09-0

CAS: 1258637-09-0 Cat. No.: C733287 Molecular Weight: 239.23 PubChem CID: 53225053

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 2.4

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C2=CC(=CC(=C2)O)C(=O)O)C#N
• IUPAC Name: 3-(3-cyanophenyl)-5-hydroxybenzoic acid
• InChIKey: QYZVOMJDXIGJQH-UHFFFAOYSA-N
• INCHI: 1S/C14H9NO3/c15-8-9-2-1-3-10(4-9)11-5-12(14(17)18)7-13(16)6-11/h1-7,16H,(H,17,18)
• Isomeric SMILES: C1=CC(=CC(=C1)C2=CC(=CC(=C2)O)C(=O)O)C#N
• PubChem CID: 53225053
• Molecular Weight: 239.23

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: Biphenylcarbonitriles
• Alternative Parents: Hydroxybenzoic acid derivatives Benzoic acids Benzoyl derivatives Benzonitriles 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Nitriles Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenylcarbonitrile - Hydroxybenzoic acid - Benzoic acid or derivatives - Benzoic acid - Benzonitrile - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid derivative - Carboxylic acid - Nitrile - Carbonitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group.
• 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: 239.230 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 239.058 Da
• Monoisotopic Mass: 239.058 Da
• Topological Polar Surface Area: 81.300 Ų
• Heavy Atom Count: 18
• 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