2-(4-ethoxybenzoyl)benzoic Acid , CAS No.42797-20-6

CAS: 42797-20-6 Cat. No.: E1016412 PubChem CID: 10107153

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: CCOC1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O
• IUPAC Name: 2-(4-ethoxybenzoyl)benzoic acid
• InChIKey: NDGITRSGTIVNLC-UHFFFAOYSA-N
• INCHI: 1S/C16H14O4/c1-2-20-12-9-7-11(8-10-12)15(17)13-5-3-4-6-14(13)16(18)19/h3-10H,2H2,1H3,(H,18,19)
• Isomeri SMILES: CCOC1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O
• CAS alternativo: 42797-20-6
• PubChem CID: 10107153

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Aryl ketone - Alkyl aryl ether - Ketone - Ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 270.280 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 270.089 Da
• Monoisotopic Mass: 270.089 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 344.000
• 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