2,6-Dimethylbenzoic acid
Properties
- Molecular formula
- C9H10O2
- Molar mass
- 150.18 g/mol
- Exact mass
- 150.0681 Da
- Melting point
- 116 °C
- Boiling point
- 274.5 °C
- logP
- 2.00Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 1
Hazards
Warning
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation97.9% of notifiers
Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
632-46-2SMILES
Cc1cccc(C)c1C(=O)OInChIKey
HCBHQDKBSKYGCK-UHFFFAOYSA-NInChI
InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 names
- Benzoic acid, 2,6-dimethyl-
Work with 2,6-Dimethylbenzoic 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-Chloro-6-methylbenzoic acid21327-86-675 % similar
2-Bromo-6-methylbenzoic acid90259-31-775 % similar
6-Methylanthranilic acid4389-50-872 % similar
2-Fluoro-6-methylbenzoic acid90259-27-172 % similar
2-Methoxy-6-methylbenzoic acid6161-65-568 % similar
2-Methyl-6-nitrobenzoic acid13506-76-862 % similar
o-Toluic acid118-90-161 % similar
2,4,6-Trimethylbenzoic acid480-63-761 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.