3-Methyl-2-nitrobenzoic acid

C8H7NO4CAS 5437-38-7181.15 g/mol

Open in Covalent MOL file
OOHN+OO−
Carboxylic acidNitro

Properties

Molecular formula
C8H7NO4
Molar mass
181.15 g/mol
Exact mass
181.0375 Da
Melting point
219–220 °C
Water solubility
< 1 g/L (22.2 °C)
logP
1.60Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 48 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
5437-38-7
SMILES
Cc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIKey
DGDAVTPQCQXLGU-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3,(H,10,11)

Weigh it out

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

Names and synonyms

4 names
  • Benzoic acid, 3-methyl-2-nitro-
  • m-Toluic acid, 2-nitro-
  • 2-Nitro-m-toluic acid
  • NSC 16048

Work with 3-Methyl-2-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Nitro-1,3-benzenedicarboxylic acid21161-11-576 % similar 3-Chloro-2-nitrobenzoic acid4771-47-567 % similar 3-Hydroxy-2-nitrobenzoic acid602-00-667 % similar 3-Methoxy-2-nitrobenzoic acid4920-80-366 % similar 3-Fluoro-2-nitrobenzoic acid1000339-51-465 % similar Methyl 3-methyl-2-nitrobenzoate5471-82-962 % similar 2,6-Dimethylnitrobenzene81-20-962 % similar 2-Methyl-3-nitrobenzoic acid1975-50-461 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

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

Elsewhere

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