chempirical

M-Toluic acid

C8H8O2CAS 99-04-7136.15 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
Melting point
108.7 °C
Boiling point
148–150 °C (at NaN Torr)
logP
1.69Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
99-04-7
SMILES
Cc1cccc(C(=O)O)c1
InChIKey
GPSDUZXPYCFOSQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)

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Names and synonyms

5 names
  • Benzoic acid, 3-methyl-
  • 3-Methylbenzoic acid
  • m-Methylbenzoic acid
  • β-Methylbenzoic acid
  • NSC 2214

Work with M-Toluic 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

Isophthalic acid121-91-569 % similar 3,5-Dimethylbenzoic acid499-06-964 % similar Uvitic acid499-49-064 % similar 3,3′-Dithiobis[benzoic acid]1227-49-261 % similar [1,1′-Biphenyl]-3-carboxylic acid716-76-761 % similar 3-Acetylbenzoic acid586-42-559 % similar Benzoic acid65-85-059 % similar P-Toluic acid99-94-559 % similar

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

Same formula

Phenylacetic acid103-82-2 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

Elsewhere

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