GRADE & PURITY ≥98%

Synonyms

4'-Acetyl-biphenyl-3-carboxylic acid | 4'-Acetylbiphenyl-3-carboxylic acid | 4'-Acetyl-[1,1'-biphenyl]-3-carboxylicacid | 4 inverted exclamation marka-Acetyl[1,1 inverted exclamation marka-biphenyl]-3-carboxylic acid | BB 0222545 | 4'-Acetyl-[1,1'-bipheny

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4'-Acetyl-biphenyl-3-carboxylic acid | 4'-Acetylbiphenyl-3-carboxylic acid | 4'-Acetyl-[1, 1'-biphenyl]-3-carboxylicacid | 4 inverted exclamation marka-Acetyl[1, 1 inverted exclamation marka-biphenyl]-3-carboxylic acid | BB 0222545 | 4'-Acetyl-[1, 1'-bipheny

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC=C(C=C1)C2=CC(=CC=C2)C(=O)O
• IUPAC Name: 3-(4-acetylphenyl)benzoic acid
• InChIKey: VKTBJVVRKRBWDI-UHFFFAOYSA-N
• INCHI: 1S/C15H12O3/c1-10(16)11-5-7-12(8-6-11)13-3-2-4-14(9-13)15(17)18/h2-9H,1H3,(H,17,18)
• Isomeric SMILES: CC(=O)C1=CC=C(C=C1)C2=CC(=CC=C2)C(=O)O
• Molecular Weight: 240.3
• Reaxy-Rn: 9399628
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9399628&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Biphenyls and derivatives Benzoic acids Acetophenones Benzoyl derivatives Aryl alkyl ketones Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Biphenyl - Benzoic acid - Benzoic acid or derivatives - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 240.250 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 240.079 Da
• Monoisotopic Mass: 240.079 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 316.000
• 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