Phenylacetic acid

C8H8O2CAS 103-82-2136.15 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C8H8O2
Molar mass
136.15 g/mol
Exact mass
136.0524 Da
Density
1.091 g/mL (at 77 °C)
Melting point
76.5 °C
Boiling point
265.5 °C
pKa
4.31
Water solubility
1.6 g/L (20 °C)
logP
1.31Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 1,864 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P305+P354+P338, P317, P337+P317

Identifiers

CAS number
103-82-2
SMILES
O=C(O)Cc1ccccc1
InChIKey
WLJVXDMOQOGPHL-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 7.34 (m, J = 7.7, 1.6 Hz, 2H), 7.34 (m, J = 7.7 Hz, 2H), 7.30 (m, J = 7.7, 1.6 Hz, 1H), 3.74 (s, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 180.3, 133.3, 129.3, 128.6, 127.3, 39.9.
[M + H]+
[M + H]+ Calcd for C8H9O2 137.0597
[M + Na]+
[M + Na]+ Calcd for C8H8NaO2 159.0417
[M − H]−
[M − H]− Calcd for C8H7O2 135.0452
Elemental analysis
Anal. Calcd for C8H8O2: C, 70.58; H, 5.92.

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Names and synonyms

8 names
  • Benzeneacetic acid
  • Acetic acid, phenyl-
  • α-Toluic acid
  • ω-Phenylacetic acid
  • 2-Phenylacetic acid
  • Phenylethanoic acid
  • PAA
  • NSC 125718

Reactions

Work with Phenylacetic 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 Boiling point under vacuumAt any pressure, from its normal boiling point 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.

Potassium phenylacetate13005-36-2Salt Sodium phenylacetate114-70-5Salt

Similar compounds

1,4-Benzenediacetic acid7325-46-477 % similar Felbinac5728-52-977 % similar 1,3-Benzenediacetic acid19806-17-872 % similar 4-Phenoxyphenylacetic acid6328-74-169 % similar 4-Benzyloxyphenylacetic acid6547-53-168 % similar Phenylpropanoic acid501-52-065 % similar 1,2-Benzenediacetic acid7500-53-064 % similar (3-Methylphenyl)acetic acid621-36-363 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzyl formate104-57-4 2'-Hydroxyacetophenone104809-67-8 o-Toluic acid118-90-1 2′-Hydroxyacetophenone118-93-4 3-Hydroxyacetophenone121-71-1 Phenyl acetate122-79-2 4-Anisaldehyde123-11-5 2-Methoxybenzaldehyde135-02-4

Elsewhere

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