chempirical

Methyl 4-nitrobenzoate

C8H7NO4CAS 619-50-1181.15 g/mol

Open in Covalent MOL file
OON+OO−
EsterNitro

Properties

Molecular formula
C8H7NO4
Molar mass
181.15 g/mol
Exact mass
181.0375 Da
Melting point
95 °C
Boiling point
93 °C (at 0.03 Torr)
logP
1.38Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
619-50-1
SMILES
COC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey
YOJAHJGBFDPSDI-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3

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Names and synonyms

8 names
  • Benzoic acid, 4-nitro-, methyl ester
  • Benzoic acid, p-nitro-, methyl ester
  • Methyl p-nitrobenzoate
  • p-Nitrobenzoic acid methyl ester
  • p-Carbomethoxynitrobenzene
  • 4-Methoxycarbonylnitrobenzene
  • 4-Nitrobenzoic acid methyl ester
  • NSC 4137

Work with 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

Dimethyl 5-nitroisophthalate13290-96-571 % similar Methyl 3,5-dinitrobenzoate2702-58-171 % similar Methyl 3-nitrobenzoate618-95-168 % similar Dimethyl 4-nitrophthalate610-22-065 % similar Ethyl 4-nitrobenzoate99-77-465 % similar Dimethyl terephthalate120-61-662 % similar Dimethyl nitroterephthalate5292-45-562 % similar Methyl 3-methyl-4-nitrobenzoate24078-21-560 % 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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