chempirical

Ethyl 4-nitrobenzoate

C9H9NO4CAS 99-77-4195.17 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
57 °C
Boiling point
186.3 °C
logP
1.77Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
99-77-4
SMILES
CCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey
PHWSCBWNPZDYRI-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3

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Names and synonyms

7 names
  • Benzoic acid, 4-nitro-, ethyl ester
  • Benzoic acid, p-nitro-, ethyl ester
  • Ethyl p-nitrobenzoate
  • 4-Nitrobenzoic acid ethyl ester
  • 4-(Ethoxycarbonyl)nitrobenzene
  • 4-Ethoxycarbonyl-1-nitrobenzene
  • NSC 6763

Work with Ethyl 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-173 % similar Ethyl 3,5-dinitrobenzoate618-71-373 % similar Ethyl m-nitrobenzoate618-98-470 % similar Diethyl terephthalate636-09-966 % similar Methyl 4-nitrobenzoate619-50-165 % similar Ethyl (4-nitrobenzoyl)acetate838-57-364 % similar Ethyl 4-chloro-3-nitrobenzoate16588-16-263 % similar 4-Hydroxy-3-nitrobenzoic acid ethyl ester19013-10-661 % 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

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