4-Methyl-3-nitrobenzoic acid

C8H7NO4CAS 96-98-0181.15 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
164–165 °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 47 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
96-98-0
SMILES
Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey
BBEWSMNRCUXQRF-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(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

5 names
  • Benzoic acid, 4-methyl-3-nitro-
  • p-Toluic acid, 3-nitro-
  • 3-Nitro-4-methylbenzoic acid
  • 3-Nitro-p-toluic acid
  • NSC 50659

Work with 4-Methyl-3-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

3-Methyl-4-nitrobenzoic acid3113-71-183 % similar 3,4-Dinitrobenzoic acid528-45-072 % similar 4-Iodo-3-nitrobenzoic acid35674-27-269 % similar Nitroterephthalic acid610-29-768 % similar 4-Methyl-3-nitrobenzamide19013-11-768 % similar 3'-Nitro-4'-methylacetophenone5333-27-767 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-067 % similar 4-Bromo-3-nitrobenzoic acid6319-40-067 % 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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