chempirical

4-Chloro-3-nitrobenzonitrile

C7H3ClN2O2CAS 939-80-0182.56 g/mol

Open in Covalent MOL file
NClN+OO−
Aryl halideNitrileNitro

Properties

Molecular formula
C7H3ClN2O2
Molar mass
182.56 g/mol
Exact mass
181.9883 Da
Melting point
110 °C
logP
2.12Crippen estimate
Polar surface area
66.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
939-80-0
SMILES
N#Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey
XBLPHYSLHRGMNW-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H

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Names and synonyms

5 names
  • Benzonitrile, 4-chloro-3-nitro-
  • 4-Chloro-3-nitrobenzenenitrile
  • 2-Chloro-5-cyanonitrobenzene
  • 4-Cyano-2-nitro-1-chlorobenzene
  • 3-Nitro-4-chlorobenzonitrile

Work with 4-Chloro-3-nitrobenzonitrile

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-Chloro-3,5-dinitrobenzonitrile1930-72-964 % similar 4-Fluoro-3-nitrobenzonitrile1009-35-463 % similar 4-Cyano-2-nitrophenol3272-08-063 % similar 4-Amino-3-nitrobenzonitrile6393-40-463 % similar 4-Methyl-3-nitrobenzonitrile939-79-763 % similar 4-Chloro-3-nitrophenol610-78-659 % similar 3-Methyl-4-nitrobenzonitrile96784-54-259 % similar 2-Nitrochlorobenzene88-73-359 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2,1,3-Benzoxadiazole-5-carbonyl chloride126147-86-2 2-Chloro-5-nitrobenzonitrile16588-02-6 5-Chloro-2-nitrobenzonitrile34662-31-2 4-Chloro-2-nitrobenzonitrile34662-32-3 2-Chloro-6-nitrobenzonitrile6575-07-1

Elsewhere

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