chempirical

4-Hydroxy-3-nitrobenzoic acid ethyl ester

C9H9NO5CAS 19013-10-6211.17 g/mol

Open in Covalent MOL file
OOOHN+OO−
EsterNitroPhenol

Properties

Molecular formula
C9H9NO5
Molar mass
211.17 g/mol
Exact mass
211.0481 Da
Melting point
72–74 °C
logP
1.48Crippen estimate
Polar surface area
89.7 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Identifiers

CAS number
19013-10-6
SMILES
CCOC(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIKey
FBHJNBWUGONVNS-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3

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Names and synonyms

4 names
  • Benzoic acid, 4-hydroxy-3-nitro-, ethyl ester
  • Ethyl 4-hydroxy-3-nitrobenzoate
  • Ethyl 3-nitro-4-hydroxybenzoate
  • 4-(Ethoxycarbonyl)-2-nitrophenol

Work with 4-Hydroxy-3-nitrobenzoic acid ethyl ester

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

Ethyl 4-chloro-3-nitrobenzoate16588-16-271 % similar Methyl 4-hydroxy-3-nitrobenzoate99-42-370 % similar Ethyl 4-fluoro-3-nitrobenzoate367-80-670 % similar Ethyl protocatechuate3943-89-366 % similar Ethyl 4-nitrobenzoate99-77-461 % similar 4-Hydroxy-3-nitroacetophenone6322-56-160 % similar Ethyl m-nitrobenzoate618-98-460 % similar 1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-158 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Dmnb20357-25-9 Methyl 2-methoxy-5-nitrobenzoate34841-11-7

Elsewhere

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