chempirical

4-Methyl-3,5-dinitrobenzoic acid

C8H6N2O6CAS 16533-71-4226.14 g/mol

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

Properties

Molecular formula
C8H6N2O6
Molar mass
226.14 g/mol
Exact mass
226.0226 Da
Melting point
154–155 °C
logP
1.51Crippen estimate
Polar surface area
123.6 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Identifiers

CAS number
16533-71-4
SMILES
Cc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
InChIKey
LZWWZQXBKVZKIP-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)

Weigh it out

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

Names and synonyms

6 names
  • Benzoic acid, 4-methyl-3,5-dinitro-
  • p-Toluic acid, 3,5-dinitro-
  • 3,5-Dinitro-p-toluic acid
  • 3,5-Dinitro-4-toluic acid
  • NSC 5589
  • 3,5-Dinitro-4-methylbenzoic acid

Work with 4-Methyl-3,5-dinitrobenzoic 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

4-Chloro-3,5-dinitrobenzoic acid118-97-867 % similar 4-Methyl-3-nitrobenzoic acid96-98-066 % similar 5-Bromo-2-methyl-3-nitrobenzoic acid107650-20-465 % similar 3,4-Dinitrobenzoic acid528-45-064 % similar 5-Fluoro-2-methyl-3-nitrobenzoic acid850462-64-563 % similar 3-Methyl-4-nitrobenzoic acid3113-71-162 % similar Nitroterephthalic acid610-29-761 % similar 5-Nitroisophthalic acid618-88-260 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Methyl 3,5-dinitrobenzoate2702-58-1 2-Methyl-3,5-dinitrobenzoic acid28169-46-2 2,4-Dinitrophenylacetic acid643-43-6

Elsewhere

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