chempirical

4-Oxo-4-phenyl-2-butenoic acid

C10H8O3CAS 583-06-2176.17 g/mol

Open in Covalent MOL file
OHOO
AlkeneCarboxylic acidKetone

Properties

Molecular formula
C10H8O3
Molar mass
176.17 g/mol
Exact mass
176.0473 Da
Melting point
98–99 °C
Boiling point
108–112 °C (at 0.5 Torr)
logP
1.51Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Identifiers

CAS number
583-06-2
SMILES
O=C(O)C=CC(=O)c1ccccc1
InChIKey
PLPDHGOODMBBGN-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13)

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

Names and synonyms

8 names
  • 2-Butenoic acid, 4-oxo-4-phenyl-
  • Acrylic acid, 3-benzoyl-
  • Acrylic acid, β-benzoyl-
  • 4-Oxo-4-phenylcrotonic acid
  • β-Benzoylacrylic acid
  • 3-Benzoylacrylic acid
  • Benzoylacrylic acid
  • NSC 143

Reactions

Work with 4-Oxo-4-phenyl-2-butenoic 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

1,4-Diphenyl-2-butene-1,4-dione4070-75-172 % similar trans-1,2-Dibenzoylethylene959-28-472 % similar Cinnamic acid140-10-360 % similar Cinnamic acid621-82-960 % similar 1-Phenyl-2-buten-1-one495-41-057 % similar trans-Chalcone614-47-157 % similar Chalcone94-41-757 % similar 5-Phenyl-2,4-pentadienoic acid1552-94-955 % similar

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

Same formula

Phenylsuccinic anhydride1131-15-3 2-Formylcinnamic acid130036-17-8 4-Hydroxy-6-methylcoumarin13252-83-0 3-(4-Formylphenyl)-2-propenoic acid23359-08-2 6-Hydroxy-4-methylcoumarin2373-31-1 3-Oxo-1-indancarboxylic acid29427-69-8 Herniarin531-59-9 4-Methylumbelliferone90-33-5

Elsewhere

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