chempirical

3-Fluoro-2-methylbenzonitrile

C8H6FNCAS 185147-06-2135.14 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

Identifiers

CAS number
185147-06-2
SMILES
CC1=C(C=CC=C1F)C#N
InChIKey
DMQFTNHJWVKVGE-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3

Weigh it out

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

Work with 3-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

2-Fluorobenzonitrile394-47-863 % similar 2,3-Difluorobenzonitrile21524-39-060 % similar 2,3-Dimethylbenzonitrile5724-56-160 % similar 3-Fluoro-1,2-benzenedicarbonitrile65610-13-160 % similar 2-Chloro-3-fluorobenzonitrile874781-08-558 % similar 1,3-Difluoro-2-methylbenzene443-84-558 % similar 2,6-Difluorobenzonitrile1897-52-552 % similar 3-Fluoro-O-xylene443-82-350 % 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 4-Fluoro-3-methylbenzonitrile185147-08-4 2-Fluoro-6-methylbenzonitrile198633-76-0 3-Fluoro-5-methylbenzonitrile216976-30-6 2-Fluorobenzeneacetonitrile326-62-5 7-Fluoro-1H-indole387-44-0 5-Fluoroindole399-52-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook