5-Fluoro-2-methylbenzonitrile

C₈H₆FNCAS 77532-79-7135.14 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₈H₆FN
Molar mass: 135.14 g/mol
Exact mass: 135.0484 Da
logP: 2.01Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed14.6% of notifiers
H312 Harmful in contact with skin14.6% of notifiers
H315 Causes skin irritation97.9% of notifiers
H318 Causes serious eye damage83.3% of notifiers
H319 Causes serious eye irritation14.6% of notifiers
H332 Harmful if inhaled14.6% of notifiers
H335 May cause respiratory irritation95.8% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

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

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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