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1-Chloro-4-isocyanato-2-nitrobenzene

C7H3ClN2O3CAS 40397-96-4198.56 g/mol

Open in Covalent MOL file
ONClN+OO−
Aryl halideIsocyanateNitro

Properties

Molecular formula
C7H3ClN2O3
Molar mass
198.56 g/mol
Exact mass
197.9832 Da
logP
2.22Crippen estimate
Polar surface area
72.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
40397-96-4
SMILES
O=C=Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey
ZCPHLSPLEGBTCZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClN2O3/c8-6-2-1-5(9-4-11)3-7(6)10(12)13/h1-3H

Weigh it out

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

Names and synonyms

4 names
  • Benzene, 1-chloro-4-isocyanato-2-nitro-
  • Isocyanic acid, 4-chloro-3-nitrophenyl ester
  • 4-Chloro-3-nitrophenyl isocyanate
  • 3-Nitro-4-chlorophenyl isocyanate

Work with 1-Chloro-4-isocyanato-2-nitrobenzene

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

Elsewhere

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