2-Methyl-4-nitrobenzoic acid
Properties
- Molecular formula
- C8H7NO4
- Molar mass
- 181.15 g/mol
- Exact mass
- 181.0375 Da
- Melting point
- 151–152 °C
- Boiling point
- 153 °C
- logP
- 1.60Crippen estimate
- Polar surface area
- 80.4 Ų
- H-bond donors / acceptors
- 1 / 3
- Rotatable bonds
- 2
Hazards
Warning
- H302 Harmful if swallowed86% of notifiers
- H315 Causes skin irritation16% of notifiers
- H317 May cause an allergic skin reaction82% of notifiers
- H319 Causes serious eye irritation16% of notifiers
- H335 May cause respiratory irritation16% of notifiers
Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
1975-51-5SMILES
Cc1cc([N+](=O)[O-])ccc1C(=O)OInChIKey
XXXOBNJIIZQSPT-UHFFFAOYSA-NInChI
InChI=1S/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
5 names
- Benzoic acid, 2-methyl-4-nitro-
- o-Toluic acid, 4-nitro-
- 4-Nitro-2-methylbenzoic acid
- 4-Nitro-o-toluic acid
- NSC 227948
Work with 2-Methyl-4-nitrobenzoic 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-Methyl-5-nitrobenzoic acid1975-52-678 % similar
4-Nitrophthalic acid610-27-572 % similar
2,4-Dinitrobenzoic acid610-30-068 % similar
2-Amino-4-nitrobenzoic acid619-17-067 % similar
2-Hydroxy-4-nitrobenzoic acid619-19-267 % similar
4,4'-Dinitrodiphenic acid20246-81-566 % similar
2-Bromo-4-nitrobenzoic acid16426-64-565 % similar
2-Fluoro-4-nitrobenzoic acid403-24-765 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.
Same formula
2-Aminoterephthalic acid10312-55-7
(4-Nitrophenyl)acetic acid104-03-0
2-Methyl-6-nitrobenzoic acid13506-76-8
2-Methoxy-4-nitrobenzaldehyde136507-15-8
1-(2-Hydroxy-5-nitrophenyl)ethanone1450-76-6
2,3-Dihydro-6-nitro-1,4-benzodioxin16498-20-7
5-(Methoxycarbonyl)pyridine-2-carboxylic acid17874-79-2
3-Nitrophenylacetic acid1877-73-2