chempirical

5-Fluoro-2-methylbenzonitrile

C8H6FNCAS 77532-79-7135.14 g/mol

Open in Covalent MOL file
FN
Aryl halideNitrile

Properties

Molecular formula
C8H6FN
Molar mass
135.14 g/mol
Exact mass
135.0484 Da
logP
2.01Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

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
77532-79-7
SMILES
CC1=C(C=C(C=C1)F)C#N
InChIKey
IBRODYNXELBTJC-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3

Weigh it out

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Work with 5-Fluoro-2-methylbenzonitrile

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-benzenedicarbonitrile65610-14-264 % similar 2,5-Dimethylbenzonitrile13730-09-162 % similar 2,5-Difluorobenzonitrile64248-64-260 % similar 5-Bromo-2-methylbenzonitrile156001-51-356 % similar 5-Amino-2-methylbenzonitrile50670-64-956 % similar 5-Chloro-2-methylbenzonitrile50712-70-456 % similar 2-Bromo-5-fluorobenzonitrile57381-39-256 % similar 2-Chloro-5-fluorobenzonitrile57381-56-356 % similar

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

Same formula

4-Fluoro-2-methylbenzonitrile147754-12-9 3-Fluoro-4-methylbenzonitrile170572-49-3 3-Fluoro-2-methylbenzonitrile185147-06-2 4-Fluoro-3-methylbenzonitrile185147-08-4 2-Fluoro-6-methylbenzonitrile198633-76-0 3-Fluoro-5-methylbenzonitrile216976-30-6 2-Fluorobenzeneacetonitrile326-62-5 4-Fluoroindole387-43-9

Elsewhere

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