chempirical

2-Methyl-4-nitrobenzoic acid

C8H7NO4CAS 1975-51-5181.15 g/mol

Open in Covalent MOL file
N+OO−OHO
Carboxylic acidNitro

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

Identifiers

CAS number
1975-51-5
SMILES
Cc1cc([N+](=O)[O-])ccc1C(=O)O
InChIKey
XXXOBNJIIZQSPT-UHFFFAOYSA-N
InChI
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 2-Fluoro-4-nitrobenzoic acid403-24-765 % similar 2-Chloro-4-nitrobenzoic acid99-60-565 % similar 2-Methoxy-4-nitrobenzoic acid2597-56-064 % 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

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