chempirical

3-Fluoro-4-nitrobenzonitrile

C7H3FN2O2CAS 218632-01-0166.11 g/mol

Open in Covalent MOL file
NFN+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
218632-01-0
SMILES
C1=CC(=C(C=C1C#N)F)[N+](=O)[O-]
InChIKey
OZXCOGPRBUSXLE-UHFFFAOYSA-N
InChI
InChI=1S/C7H3FN2O2/c8-6-3-5(4-9)1-2-7(6)10(11)12/h1-3H

Weigh it out

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Work with 3-Fluoro-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

3,5-Difluoro-4-nitrobenzonitrile1123172-88-264 % similar 3-Methyl-4-nitrobenzonitrile96784-54-263 % similar 2,4-Difluoro-5-nitrobenzonitrile67152-20-961 % similar 3-Fluoro-4-nitrophenol394-41-259 % similar 4-Cyano-2-nitrophenol3272-08-059 % similar 4-Amino-3-nitrobenzonitrile6393-40-459 % similar 4-Bromo-3-nitrobenzonitrile89642-49-959 % similar 4-Methyl-3-nitrobenzonitrile939-79-759 % 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 2-Fluoro-4-nitrobenzonitrile34667-88-4 5-Fluoro-2-nitrobenzonitrile50594-78-0 4-Fluoro-2-nitrobenzonitrile80517-21-1

Elsewhere

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