Ethyl 4-chloro-3-nitrobenzoate

C₉H₈ClNO₄CAS 16588-16-2229.62 g/mol

Open in Covalent MOL file

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

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

Type any one amount. The others follow from the molar mass.

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 Methyl 4-chloro-3-nitrobenzoate14719-83-670 % similar 4-Ethoxycarbonyl-2-nitrophenylboronic acid5785-70-667 % similar Ethyl 6-chloro-5-nitronicotinate171876-22-565 % similar Ethyl m-nitrobenzoate618-98-464 % similar Ethyl 4-nitrobenzoate99-77-463 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 2-chloro-5-nitrobenzoate16588-17-3 2,3-Dimethyl 6-chloro-2,3-pyridinedicarboxylate32383-03-2 2,6-Dimethyl 4-chloropyridine-2,6-dicarboxylate5371-70-0

Elsewhere

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