chempirical

2-Nitro-4-chlorobenzoic acid methyl ester

C8H6ClNO4CAS 42087-80-9215.59 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
43–45 °C
logP
2.03Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
42087-80-9
SMILES
COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey
JWOSXVMUUBWGOL-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3

Weigh it out

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

Names and synonyms

5 names
  • Benzoic acid, 4-chloro-2-nitro-, methyl ester
  • Methyl 4-chloro-2-nitrobenzoate
  • Methyl 2-nitro-4-chlorobenzoate
  • NSC 17028
  • 4-Chloro-2-nitrobenzoic acid methyl ester

Work with 2-Nitro-4-chlorobenzoic acid methyl 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

Dimethyl nitroterephthalate5292-45-571 % similar Methyl 4-fluoro-2-nitrobenzoate151504-81-369 % similar Methyl 2-nitrobenzoate606-27-963 % similar 1-Methyl 2-nitro-1,4-benzenedicarboxylate35092-89-863 % similar Bifenox42576-02-362 % similar 4-Chloro-2-nitrobenzoic acid6280-88-260 % 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 4-Nitrobenzyl chloroformate4457-32-3 Methyl 5-chloro-2-nitrobenzoate51282-49-6 Methyl 2-chloro-5-nitrobenzoate6307-82-0 2-Hydroxy-5-chloro-3-nitroacetophenone84942-40-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook