chempirical

4-Fluoro-2-nitrobenzonitrile

C7H3FN2O2CAS 80517-21-1166.11 g/mol

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

Properties

Molecular formula
C7H3FN2O2
Molar mass
166.11 g/mol
Exact mass
166.0179 Da
logP
1.61Crippen 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
80517-21-1
SMILES
C1=CC(=C(C=C1F)[N+](=O)[O-])C#N
InChIKey
MNEAKKQYFSYZEU-UHFFFAOYSA-N
InChI
InChI=1S/C7H3FN2O2/c8-6-2-1-5(4-9)7(3-6)10(11)12/h1-3H

Weigh it out

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

Work with 4-Fluoro-2-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-Methyl-2-nitrobenzonitrile26830-95-565 % similar 4-Chloro-2-nitrobenzonitrile34662-32-365 % similar 2-Nitro-4-(trifluoromethyl)benzonitrile778-94-964 % similar 2-Nitrobenzonitrile612-24-862 % similar 4-Fluoro-1,2-dinitrobenzene364-53-461 % similar 4-Methoxy-2-nitrobenzonitrile38469-83-960 % similar 2,4-Difluoro-5-nitrobenzonitrile67152-20-958 % similar 4-Cyano-3-nitrobenzoic acid153775-42-957 % similar

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

Same formula

3-Fluoro-2-nitrobenzonitrile1000339-52-5 4-Fluoro-3-nitrobenzonitrile1009-35-4 2-Fluoro-5-nitrobenzonitrile17417-09-3 3-Fluoro-4-nitrobenzonitrile218632-01-0 2-Fluoro-4-nitrobenzonitrile34667-88-4 5-Fluoro-2-nitrobenzonitrile50594-78-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook