Methyl 5-chloro-2-nitrobenzoate

C₈H₆ClNO₄CAS 51282-49-6215.59 g/mol

Open in Covalent MOL file

Aryl halide Ester Nitro

Properties

Molecular formula: C₈H₆ClNO₄
Molar mass: 215.59 g/mol
Exact mass: 214.9985 Da
Melting point: 48.5 °C
logP: 2.03Crippen estimate
Polar surface area: 69.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed90.9% of notifiers
H315 Causes skin irritation11.4% of notifiers
H319 Causes serious eye irritation11.4% of notifiers
H335 May cause respiratory irritation11.4% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

51282-49-6

SMILES

COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]

InChIKey

JGBJHRKCUKTQOE-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClNO4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,1H3

Weigh it out

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

Names and synonyms

3 names

Benzoic acid, 5-chloro-2-nitro-, methyl ester
4-Chloro-2-methoxycarbonylnitrobenzene
5-Chloro-2-nitrobenzoic acid methyl ester

Work with Methyl 5-chloro-2-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

Bifenox42576-02-371 % similar 5-Fluoro-2-nitrobenzoic acid methyl ester393-85-167 % similar Methyl 5-bromo-2-nitrobenzoate883554-93-667 % similar Methyl 2-nitrobenzoate606-27-963 % similar 5-Chloro-2-nitrobenzoic acid2516-95-260 % similar 5-Chloro-2-nitrobenzamide40763-96-060 % similar Dimethyl 3-nitrophthalate13365-26-959 % similar Methyl 3,4-dimethoxy-6-nitrobenzoate26791-93-559 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 2-chloro-4-nitrobenzoate13324-11-3 Methyl 4-chloro-3-nitrobenzoate14719-83-6 4-Chloro-3-nitrophenylacetic acid37777-68-7 2-Nitro-4-chlorobenzoic acid methyl ester42087-80-9 4-Nitrobenzyl chloroformate4457-32-3 Methyl 2-chloro-5-nitrobenzoate6307-82-0 2-Hydroxy-5-chloro-3-nitroacetophenone84942-40-5

Elsewhere

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