5-Cyano-2-(trifluoromethyl)pyridine

C₇H₃F₃N₂CAS 216431-85-5172.11 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile

Properties

Molecular formula: C₇H₃F₃N₂
Molar mass: 172.11 g/mol
Exact mass: 172.0248 Da
logP: 1.97Crippen estimate
Polar surface area: 36.7 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Danger

H300 Fatal if swallowed86.7% of notifiers
H302 Harmful if swallowed11.1% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H315 Causes skin irritation97.8% of notifiers
H317 May cause an allergic skin reaction86.7% of notifiers
H318 Causes serious eye damage86.7% of notifiers
H319 Causes serious eye irritation11.1% of notifiers
H332 Harmful if inhaled11.1% of notifiers
H335 May cause respiratory irritation95.6% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

216431-85-5

SMILES

C1=CC(=NC=C1C#N)C(F)(F)F

InChIKey

ZBLULFJVRGVQAW-UHFFFAOYSA-N

InChI

InChI=1S/C7H3F3N2/c8-7(9,10)6-2-1-5(3-11)4-12-6/h1-2,4H

Weigh it out

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

Names and synonyms

1 names

6-(Trifluoromethyl)nicotinonitrile

Work with 5-Cyano-2-(trifluoromethyl)pyridine

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

[2,2′-Bipyridine]-5,5′-dicarbonitrile1802-29-553 % similar 2-Fluoropyridine-5-carbonitrile3939-12-653 % similar 4-(Trifluoromethyl)benzonitrile455-18-552 % similar 6-(Trifluoromethyl)pyridine-3-methanol386704-04-749 % similar 5-Amino-2-(trifluoromethyl)pyridine106877-33-248 % similar 2-Bromo-5-cyanopyridine139585-70-948 % similar 5-Hydroxy-2-(trifluoromethyl)pyridine216766-12-048 % similar 5-Cyano-2-methylpyridine3222-48-848 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Trifluoromethyl)-3-pyridinecarbonitrile13600-43-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook