chempirical

P-Toluic acid

C8H8O2CAS 99-94-5136.15 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
1.25 g/mL
Melting point
179.6 °C
logP
1.69Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
99-94-5
SMILES
Cc1ccc(C(=O)O)cc1
InChIKey
LPNBBFKOUUSUDB-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)

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Names and synonyms

8 names
  • Benzoic acid, 4-methyl-
  • 4-Methylbenzoic acid
  • Crithminic acid
  • p-Methylbenzoic acid
  • p-Carboxytoluene
  • p-Tolylcarboxylic acid
  • p-Toluylic acid
  • NSC 2215

Reactions

Work with P-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

Terephthalic acid100-21-071 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-263 % similar 3,5-Dimethylbenzoic acid499-06-962 % similar Uvitic acid499-49-062 % similar 2-(4-Methylbenzoyl)benzoic acid85-55-259 % similar 4-Acetylbenzoic acid586-89-059 % similar M-Toluic acid99-04-759 % similar 4,4′-Oxybis[benzoic acid]2215-89-658 % 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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