Phenylpyruvic acid

C9H8O3CAS 156-06-9164.16 g/mol

Open in Covalent MOL file
OOHO
Carboxylic acidKetone

Properties

Molecular formula
C9H8O3
Molar mass
164.16 g/mol
Exact mass
164.0473 Da
Melting point
157 °C
logP
0.88Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
156-06-9
SMILES
O=C(O)C(=O)Cc1ccccc1
InChIKey
BTNMPGBKDVTSJY-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

Weigh it out

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

Names and synonyms

9 names
  • Benzenepropanoic acid, α-oxo-
  • Pyruvic acid, phenyl-
  • α-Oxobenzenepropanoic acid
  • 3-Phenylpyruvic acid
  • β-Phenylpyruvic acid
  • 2-Oxo-3-phenylpropanoic acid
  • 3-Phenyl-2-oxopropanoic acid
  • Phenylpyroracemic acid
  • 2-Oxo-3-phenylpropionic acid

Reactions

Work with Phenylpyruvic 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sodium phenylpyruvate114-76-1Salt Phenylpyroracemic acid calcium salt51828-93-4Salt Sodium phenylpyruvate monohydrate122049-54-1Salt

Similar compounds

α-Oxobenzenebutanoic acid710-11-269 % similar p-Hydroxyphenylpyruvic acid156-39-867 % similar 2-Benzylacrylic acid5669-19-261 % similar 2-Benzylacrylic acid62479-28-161 % similar Phenylacetic acid103-82-255 % similar Dibenzyl ketone102-04-550 % similar Indole-3-pyruvic acid392-12-150 % similar 3-(2-Nitrophenyl)-2-oxopropanoic acid5461-32-549 % 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 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 2,3-Dihydro-1,4-benzodioxin-6-carbaldehyde29668-44-8

Elsewhere

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