Ethyl 4-chloro-3-nitrobenzoate

C₉H₈ClNO₄CAS 16588-16-2229.62 g/mol

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Aryl halide Ester Nitro

Properties

Molecular formula: C₉H₈ClNO₄
Molar mass: 229.62 g/mol
Exact mass: 229.0142 Da
Melting point: 60–61 °C
logP: 2.42Crippen estimate
Polar surface area: 69.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Identifiers

CAS number

16588-16-2

SMILES

CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1

InChIKey

BLNLZRQIUGDTAO-UHFFFAOYSA-N

InChI

InChI=1S/C9H8ClNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3

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Names and synonyms

2 names

Benzoic acid, 4-chloro-3-nitro-, ethyl ester
4-Chloro-3-nitrobenzoic acid ethyl ester

Work with Ethyl 4-chloro-3-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

4-Hydroxy-3-nitrobenzoic acid ethyl ester19013-10-671 % similar Ethyl 4-fluoro-3-nitrobenzoate367-80-671 % similar Dodecyl 4-chloro-3-nitrobenzoate124809-77-471 % similar Ethyl m-nitrobenzoate618-98-464 % similar Ethyl 4-nitrobenzoate99-77-463 % similar 1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-159 % similar 1-(4-Chloro-3-nitrophenyl)ethanone5465-65-659 % similar Ethyl 3,5-dinitrobenzoate618-71-359 % similar

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

Same formula

2,3-Dimethyl 6-chloro-2,3-pyridinedicarboxylate32383-03-2

Elsewhere

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