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

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

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

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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

Methyl 4-iodo-3-nitrobenzoate89976-27-273 % similar Dimethyl nitroterephthalate5292-45-573 % similar Methyl 4-chloro-3-nitrobenzoate14719-83-671 % similar Methyl 4-bromo-3-nitrobenzoate2363-16-871 % 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

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 Methyl 3-methyl-4-nitrobenzoate24078-21-5

Elsewhere

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