chempirical

Methyl 5-chloro-2-nitrobenzoate

C8H6ClNO4CAS 51282-49-6215.59 g/mol

Open in Covalent MOL file
OOClN+OO−
Aryl halideEsterNitro

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 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

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

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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 Methyl 5-fluoro-2-nitrobenzoate393-85-167 % similar Methyl 2-nitrobenzoate606-27-963 % similar 5-Chloro-2-nitrobenzoic acid2516-95-260 % similar Dimethyl 3-nitrophthalate13365-26-959 % similar Methyl 3,4-dimethoxy-6-nitrobenzoate26791-93-559 % similar Dimethyl nitroterephthalate5292-45-559 % similar Methyl 2,5-dichlorobenzoate2905-69-359 % similar

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

Same formula

Methyl 2-chloro-4-nitrobenzoate13324-11-3 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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