chempirical

2-Chloro-5-nitrobenzonitrile

C7H3ClN2O2CAS 16588-02-6182.56 g/mol

Open in Covalent MOL file
NN+OO−Cl
Aryl halideNitrileNitro

Properties

Molecular formula
C7H3ClN2O2
Molar mass
182.56 g/mol
Exact mass
181.9883 Da
Melting point
108–109 °C
logP
2.12Crippen estimate
Polar surface area
66.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
16588-02-6
SMILES
N#Cc1cc([N+](=O)[O-])ccc1Cl
InChIKey
ZGILLTVEEBNDOB-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H

Weigh it out

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

Names and synonyms

5 names
  • Benzonitrile, 2-chloro-5-nitro-
  • 6-Chloro-3-nitrobenzonitrile
  • 2-Chloro-5-nitrobenzenenitrile
  • 1-Chloro-2-cyano-4-nitrobenzene
  • NSC 28973

Work with 2-Chloro-5-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-Nitrophthalonitrile31643-49-971 % similar 2-Cyano-4-nitroaniline17420-30-363 % similar 2-Methyl-5-nitrobenzonitrile939-83-363 % similar 2-Amino-3-chloro-5-nitrobenzonitrile20352-84-563 % similar 1,2-Dichloro-4-nitrobenzene99-54-762 % similar 2,4-Dinitrochlorobenzene97-00-758 % similar 1-Chloro-2-methyl-4-nitrobenzene13290-74-955 % similar 2-Bromo-1-chloro-4-nitrobenzene16588-26-455 % similar

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

Same formula

2,1,3-Benzoxadiazole-5-carbonyl chloride126147-86-2 5-Chloro-2-nitrobenzonitrile34662-31-2 4-Chloro-2-nitrobenzonitrile34662-32-3 2-Chloro-6-nitrobenzonitrile6575-07-1 4-Chloro-3-nitrobenzonitrile939-80-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook