5-Isothiocyanato-3-(trifluoromethyl)picolinonitrile

C₈H₂F₃N₃SCAS 951753-87-0229.18 g/mol

Open in Covalent MOL file

Alkyl halide Isothiocyanate Nitrile

Properties

Molecular formula: C₈H₂F₃N₃S
Molar mass: 229.18 g/mol
Exact mass: 228.9922 Da
logP: 2.71Crippen estimate
Polar surface area: 49.0 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H318 Causes serious eye damage50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

951753-87-0

SMILES

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

InChIKey

NQNLQGJLAVDALO-UHFFFAOYSA-N

InChI

InChI=1S/C8H2F3N3S/c9-8(10,11)6-1-5(14-4-15)3-13-7(6)2-12/h1,3H

Weigh it out

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

Names and synonyms

1 names

5-Isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile

Work with 5-Isothiocyanato-3-(trifluoromethyl)picolinonitrile

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-Isothiocyanato-2-(trifluoromethyl)benzonitrile143782-23-458 % similar 5-Bromo-3-(trifluoromethyl)-2-pyridinecarbonitrile1214377-57-755 % similar 5-Amino-3-(trifluoromethyl)picolinonitrile573762-62-655 % similar 1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene23163-86-247 % similar 3,5-Bis(trifluoromethyl)phenyl isothiocyanate23165-29-944 % similar 2-(Trifluoromethyl)phenyl isothiocyanate1743-86-842 % similar 4-(Trifluoromethyl)phenyl isothiocyanate1645-65-440 % similar 3-(Trifluoromethyl)phenyl isothiocyanate1840-19-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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