chempirical

Ethyl o-nitrobenzoate

C9H9NO4CAS 610-34-4195.17 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
30 °C
Boiling point
275 °C
logP
1.77Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
610-34-4
SMILES
CCOC(=O)c1ccccc1[N+](=O)[O-]
InChIKey
CPNMAYYYYSWTIV-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-2-14-9(11)7-5-3-4-6-8(7)10(12)13/h3-6H,2H2,1H3

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Names and synonyms

4 names
  • Benzoic acid, 2-nitro-, ethyl ester
  • Benzoic acid, o-nitro-, ethyl ester
  • Ethyl 2-nitrobenzoate
  • NSC 4685

Work with Ethyl o-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

Methyl 2-nitrobenzoate606-27-967 % similar Diethyl phthalate84-66-263 % similar Ethyl 7-nitroindole-2-carboxylate6960-46-957 % similar Ethyl 4-nitrobenzoate99-77-457 % similar Ethyl 4-chloro-3-nitrobenzoate16588-16-257 % similar Ethyl m-nitrobenzoate618-98-456 % similar 4-Hydroxy-3-nitrobenzoic acid ethyl ester19013-10-655 % similar Ethyl 4-fluoro-3-nitrobenzoate367-80-655 % 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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