chempirical

5-Fluoro-2-nitrobenzonitrile

C7H3FN2O2CAS 50594-78-0166.11 g/mol

Open in Covalent MOL file
FNN+OO−
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
50594-78-0
SMILES
C1=CC(=C(C=C1F)C#N)[N+](=O)[O-]
InChIKey
VCEQYKYTIDJWTD-UHFFFAOYSA-N
InChI
InChI=1S/C7H3FN2O2/c8-6-1-2-7(10(11)12)5(3-6)4-9/h1-3H

Weigh it out

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Work with 5-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-Fluoro-1,2-dinitrobenzene364-53-464 % similar 5-Chloro-2-nitrobenzonitrile34662-31-263 % similar 2-Nitrobenzonitrile612-24-860 % similar 2,4-Difluoronitrobenzene446-35-558 % similar 2,4-Difluoro-5-nitrobenzonitrile67152-20-956 % similar 2,5-Difluoronitrobenzene364-74-956 % similar 2-Chloro-4-fluoro-1-nitrobenzene2106-50-555 % similar 5-Fluoro-2-nitrobenzenamine2369-11-155 % 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 4-Fluoro-2-nitrobenzonitrile80517-21-1

Elsewhere

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