chempirical

2-Chloro-4-nitrobenzonitrile

C7H3ClN2O2CAS 28163-00-0182.56 g/mol

Open in Covalent MOL file
N+OO−ClN
Aryl halideNitrileNitro

Properties

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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
28163-00-0
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)C#N
InChIKey
ZIGQFRQZYVQQDR-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClN2O2/c8-7-3-6(10(11)12)2-1-5(7)4-9/h1-3H

Weigh it out

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Work with 2-Chloro-4-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-Fluoro-4-nitrobenzonitrile34667-88-463 % similar 2-Hydroxy-4-nitrobenzonitrile39835-14-863 % similar 2-Amino-3-chloro-5-nitrobenzonitrile20352-84-563 % similar 1,2-Dichloro-4-nitrobenzene99-54-762 % similar 1-Bromo-2-chloro-4-nitrobenzene29682-39-159 % similar 2-Bromo-5-nitrobenzonitrile134604-07-259 % similar 2-Fluoro-5-nitrobenzonitrile17417-09-359 % 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 4-Chloro-3-nitrobenzonitrile939-80-0

Elsewhere

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