chempirical

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
logP
1.60Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

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 Nitroterephthalic acid610-29-768 % similar 4-Methyl-3-nitrobenzamide19013-11-768 % similar 1-(4-Methyl-3-nitrophenyl)ethanone5333-27-767 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-067 % similar 4-Chloro-3-nitrobenzoic acid96-99-167 % similar 4-Methyl-3,5-dinitrobenzoic acid16533-71-466 % 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-Methyl 2,5-pyridinedicarboxylate17874-79-2 3-Nitrophenylacetic acid1877-73-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook