3'-Acetamidobiphenyl-3-carboxylic acid - ≥98% , CAS No.893737-78-5

CAS: 893737-78-5 Cat. No.: A1332650 Molecular Weight: 255.273 PubChem CID: 20099982

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=CC(=C1)C2=CC(=CC=C2)C(=O)O
• IUPAC Name: 3-(3-acetamidophenyl)benzoic acid
• InChIKey: PKQLIAIJVCDASV-UHFFFAOYSA-N
• INCHI: 1S/C15H13NO3/c1-10(17)16-14-7-3-5-12(9-14)11-4-2-6-13(8-11)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
• Isomeric SMILES: CC(=O)NC1=CC=CC(=C1)C2=CC(=CC=C2)C(=O)O
• PubChem CID: 20099982
• Molecular Weight: 255.273

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: Acetanilides N-acetylarylamines Benzoic acids Benzoyl derivatives Acetamides Secondary carboxylic acid amides Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Acetanilide - Benzoic acid or derivatives - Benzoic acid - Anilide - N-acetylarylamine - N-arylamide - Benzoyl - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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: 255.270 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 255.09 Da
• Monoisotopic Mass: 255.09 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 342.000
• 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