Sodium phenylacetate

C8H7NaO2CAS 114-70-5158.13 g/mol

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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

Hazards

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

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Identifiers

CAS number
114-70-5
SMILES
[O-]C(=O)Cc1ccccc1.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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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

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.

Phenylacetic acid103-82-2Free acid Potassium phenylacetate13005-36-2Salt

Similar compounds

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 Sodium hippurate532-94-551 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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