Methyl 3-methyl-4-nitrobenzoate

C9H9NO4CAS 24078-21-5195.17 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
78–79 °C
logP
1.69Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
24078-21-5
SMILES
COC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIKey
IEFONJKJLZFGKQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-6-5-7(9(11)14-2)3-4-8(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

4 names
  • Benzoic acid, 3-methyl-4-nitro-, methyl ester
  • m-Toluic acid, 4-nitro-, methyl ester
  • NSC 92763
  • 3-Methyl-4-nitrobenzoic acid methyl ester

Work with Methyl 3-methyl-4-nitrobenzoate

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

Methyl 3-nitro-4-methylbenzoate7356-11-884 % similar Methyl 3-fluoro-4-nitrobenzoate185629-31-669 % similar Methyl 3-methoxy-4-nitrobenzoate5081-37-869 % similar Methyl 3-hydroxy-4-nitrobenzoate713-52-069 % similar Methyl 4-iodo-3-nitrobenzoate89976-27-269 % similar Dimethyl nitroterephthalate5292-45-568 % similar Methyl 4-chloro-3-nitrobenzoate14719-83-667 % similar Methyl 4-bromo-3-nitrobenzoate2363-16-867 % 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 3-(3-Nitrophenyl)propionic acid1664-57-9 2-(4-Nitrophenyl)propionic acid19910-33-9 2-Methyl-3-nitrobenzeneacetic acid23876-15-5 2-Amino-3-(methoxycarbonyl)benzoic acid253120-47-7

Elsewhere

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