Methyl 2-chloro-5-nitrobenzoate

C8H6ClNO4CAS 6307-82-0215.59 g/mol

Open in Covalent MOL file
OON+OO−Cl
Aryl halideEsterNitro

Properties

Molecular formula
C8H6ClNO4
Molar mass
215.59 g/mol
Exact mass
214.9985 Da
Melting point
60–63 °C
logP
2.03Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 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
6307-82-0
SMILES
COC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey
VCYWZLGOWNCJNJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3

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Names and synonyms

3 names
  • Benzoic acid, 2-chloro-5-nitro-, methyl ester
  • 2-Chloro-5-nitrobenzoic acid methyl ester
  • NSC 44287

Work with Methyl 2-chloro-5-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

Dimethyl 4-nitrophthalate610-22-074 % similar Ethyl 2-chloro-5-nitrobenzoate16588-17-370 % similar Methyl 2-methyl-5-nitrobenzoate77324-87-969 % similar Methyl 5-nitrosalicylate17302-46-467 % similar Methyl 2-fluoro-5-nitrobenzoate2965-22-267 % similar Methyl 2-methoxy-5-nitrobenzoate34841-11-767 % similar Methyl 2-amino-5-nitrobenzoate3816-62-467 % similar Methyl 2-bromo-5-nitrobenzoate6942-36-567 % 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 5-chloro-2-nitrobenzoate51282-49-6 2-Hydroxy-5-chloro-3-nitroacetophenone84942-40-5

Elsewhere

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