chempirical

Methyl 4-chloro-3-nitrobenzoate

C8H6ClNO4CAS 14719-83-6215.59 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
logP
2.03Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
14719-83-6
SMILES
COC(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]
InChIKey
XRTKWPWDSUNLHS-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3

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Work with Methyl 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

Dimethyl nitroterephthalate5292-45-573 % similar Methyl 3-nitro-4-methylbenzoate7356-11-871 % similar Ethyl 4-chloro-3-nitrobenzoate16588-16-270 % similar Methyl 4-fluoro-3-nitrobenzoate329-59-969 % similar Methyl 4-amino-3-nitrobenzoate3987-92-669 % similar Methyl 4-hydroxy-3-nitrobenzoate99-42-369 % similar Methyl 3-methyl-4-nitrobenzoate24078-21-567 % similar Methyl 4-formyl-3-nitrobenzoate153813-69-566 % 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 5-chloro-2-nitrobenzoate51282-49-6 Methyl 2-chloro-5-nitrobenzoate6307-82-0 2-Hydroxy-5-chloro-3-nitroacetophenone84942-40-5

Elsewhere

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