o-Toluic acid

C₈H₈O₂CAS 118-90-1136.15 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₈H₈O₂
Molar mass: 136.15 g/mol
Exact mass: 136.0524 Da
Density: 1.062 g/mL (at 115 °C)
Melting point: 103.7 °C
Boiling point: 259 °C
Water solubility: < 1 g/L (18.9 °C)
logP: 1.69Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed11.4% of notifiers
H315 Causes skin irritation74.1% of notifiers
H319 Causes serious eye irritation74.7% of notifiers
H335 May cause respiratory irritation73.4% of notifiers

Aggregated from 158 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

118-90-1

SMILES

Cc1ccccc1C(=O)O

InChIKey

ZWLPBLYKEWSWPD-UHFFFAOYSA-N

InChI

InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)

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

Names and synonyms

5 names

Benzoic acid, 2-methyl-
2-Methylbenzoic acid
o-Toluylic acid
o-Methylbenzoic acid
NSC 2193

Reactions

Work with o-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,3-Dimethylbenzoic acid603-79-269 % similar 2-Iodo-3-methylbenzoic acid108078-14-467 % similar 2-Chloro-3-methylbenzoic acid15068-35-667 % similar 3-Methylsalicylic acid83-40-967 % similar Phthalic acid88-99-367 % similar 2,2′-Dithiobis(3-methylbenzoic acid)13363-59-265 % similar 2-Fluoro-3-methylbenzoic acid315-31-165 % similar 2-Amino-3-methylbenzoic acid4389-45-165 % 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 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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