chempirical

Sodium phenylacetate

C8H7NaO2CAS 114-70-5158.13 g/mol

Open in Covalent MOL file
O−ONa+
Carboxylic acid

Properties

Molecular formula
C8H7NaO2
Molar mass
158.13 g/mol
Exact mass
158.0344 Da
logP
0.93Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Identifiers

CAS number
114-70-5
SMILES
[O-]C(=O)Cc1ccccc1.[Na+]
InChIKey
GNRODVUXSZWUHE-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2.Na/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);

Weigh it out

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

Names and synonyms

5 names
  • Benzeneacetic acid, sodium salt (1:1)
  • Acetic acid, phenyl-, sodium salt
  • Benzeneacetic acid, sodium salt
  • Acetic acid, phenyl-, Na salt
  • Sodium benzeneacetate

Work with Sodium phenylacetate

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

Potassium phenylacetate13005-36-280 % similar Sodium phenylbutyrate1716-12-769 % similar Sodium phenylpyruvate114-76-161 % similar Sodium phenoxyacetate3598-16-156 % similar Sodium phenylpyruvate monohydrate122049-54-156 % similar Sodium α-naphthaleneacetate61-31-456 % similar Dibenzyl ketone102-04-552 % similar 2-Phenylacetophenone451-40-152 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia