chempirical

Methyl 3-nitro-4-methylbenzoate

C9H9NO4CAS 7356-11-8195.17 g/mol

Open in Covalent MOL file
OON+OO−
EsterNitro

Properties

Molecular formula
C9H9NO4
Molar mass
195.17 g/mol
Exact mass
195.0532 Da
Melting point
71 °C
logP
1.69Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
7356-11-8
SMILES
COC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey
YFPBHPCMYFCRKS-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-6-3-4-7(9(11)14-2)5-8(6)10(12)13/h3-5H,1-2H3

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-, methyl ester
  • p-Toluic acid, 3-nitro-, methyl ester
  • Methyl 4-methyl-3-nitrobenzoate
  • NSC 29086
  • 4-Methyl-3-nitrobenzoic acid methyl ester

Work with Methyl 3-nitro-4-methylbenzoate

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

Dimethyl nitroterephthalate5292-45-573 % similar Methyl 4-fluoro-3-nitrobenzoate329-59-969 % similar Methyl 4-amino-3-nitrobenzoate3987-92-669 % similar Methyl 4-hydroxy-3-nitrobenzoate99-42-369 % similar Methyl 4-formyl-3-nitrobenzoate153813-69-566 % similar Methyl 3-fluoro-4-nitrobenzoate185629-31-665 % similar 1-Methyl 4-borono-3-nitrobenzoate85107-55-764 % similar 1-(4-Methyl-3-nitrophenyl)ethanone5333-27-763 % similar

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

Same formula

5-Ethyl-2,3-pyridinedicarboxylic acid102268-15-5 4-Ethyl-3-nitrobenzoic acid103440-95-5 2-Hydroxyhippuric acid16555-77-4 3-(4-Nitrophenyl)propionic acid16642-79-8 2-(4-Nitrophenyl)propionic acid19910-33-9 2-Methyl-3-nitrobenzeneacetic acid23876-15-5 Methyl 3-methyl-4-nitrobenzoate24078-21-5 Salicylamide O-acetic acid25395-22-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook