chempirical

Benzoylacetic acid

C9H8O3CAS 614-20-0164.16 g/mol

Open in Covalent MOL file
OHOO
Carboxylic acidKetone

Properties

Molecular formula
C9H8O3
Molar mass
164.16 g/mol
Exact mass
164.0473 Da
Melting point
102 °C
logP
1.34Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
614-20-0
SMILES
O=C(O)CC(=O)c1ccccc1
InChIKey
HXUIDZOMTRMIOE-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Benzenepropanoic acid, β-oxo-
  • Acetic acid, benzoyl-
  • β-Oxobenzenepropanoic acid
  • Hydrocinnamic acid, β-oxo-
  • NSC 97769
  • 3-Oxo-3-phenylpropanoic acid
  • 3-Oxo-3-phenylpropionic acid

Work with Benzoylacetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Benzoylpropionic acid2051-95-869 % similar Dibenzoylmethane120-46-768 % similar δ-Oxobenzenepentanoic acid1501-05-965 % similar 5-Benzoylvaleric acid4144-62-165 % similar ζ-Oxobenzeneheptanoic acid7472-43-763 % similar β-Oxo-N-phenylbenzenepropanamide959-66-059 % similar Fenbufen36330-85-556 % similar 1,4-Diphenyl-1,4-butanedione495-71-656 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Carbic anhydride129-64-6 trans-3-Hydroxycinnamic acid14755-02-3 Methyl phenylglyoxylate15206-55-0 Phenylpyruvic acid156-06-9 Methyl 4-formylbenzoate1571-08-0 2,3-Dihydrobenzofuran-2-carboxylic acid1914-60-9 Himic anhydride2746-19-2 7-Methoxy-3H-isobenzofuran-1-one28281-58-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook