chempirical

4-Nitrobenzyl chloroformate

C8H6ClNO4CAS 4457-32-3215.59 g/mol

Open in Covalent MOL file
OClON+OO−
Acyl halideNitro

Properties

Molecular formula
C8H6ClNO4
Molar mass
215.59 g/mol
Exact mass
214.9985 Da
Melting point
33.5–34 °C
logP
2.47Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
4457-32-3
SMILES
O=C(Cl)OCc1ccc([N+](=O)[O-])cc1
InChIKey
MHSGOABISYIYKP-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNO4/c9-8(11)14-5-6-1-3-7(4-2-6)10(12)13/h1-4H,5H2

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Names and synonyms

8 names
  • Carbonochloridic acid, (4-nitrophenyl)methyl ester
  • Formic acid, chloro-, p-nitrobenzyl ester
  • p-Nitrobenzyl chloroformate
  • p-Nitrocarbobenzoxy chloride
  • p-Nitrobenzyloxycarbonyl chloride
  • 4-Nitrobenzyloxycarbonyl chloride
  • (4-Nitrophenyl)methyl chloroformate
  • (4-Nitrophenyl)methyl carbonochloridate

Work with 4-Nitrobenzyl chloroformate

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

4-Nitrophenyl chloroformate7693-46-161 % similar (4-Nitrophenyl)methyl 3-oxobutanoate61312-84-357 % similar (T-4)-Bis[mono[(4-nitrophenyl)methyl] propanedioato-κO3,κO′1]magnesium83972-01-454 % similar Benzyl 4-nitrophenyl carbonate13795-24-953 % similar 4-Nitrobenzyl chloride100-14-151 % similar O-(p-Nitrobenzyl)hydroxylamine hydrochloride2086-26-251 % similar Ethyl p-nitrophenylacetate5445-26-150 % similar 3-(4-Nitrophenyl)propionic acid16642-79-848 % 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 2-Nitro-4-chlorobenzoic acid methyl ester42087-80-9 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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