4-(Trifluoromethoxy)phenyl isothiocyanate

C₈H₄F₃NOSCAS 64285-95-6219.18 g/mol

Open in Covalent MOL file

Alkyl halide Ether Isothiocyanate

Properties

Molecular formula: C₈H₄F₃NOS
Molar mass: 219.18 g/mol
Exact mass: 218.9966 Da
logP: 3.32Crippen estimate
Polar surface area: 21.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage90.9% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

Identifiers

CAS number

64285-95-6

SMILES

C1=CC(=CC=C1N=C=S)OC(F)(F)F

InChIKey

JKSZUQPHKOPVHF-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F3NOS/c9-8(10,11)13-7-3-1-6(2-4-7)12-5-14/h1-4H

Weigh it out

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

Work with 4-(Trifluoromethoxy)phenyl isothiocyanate

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-(Trifluoromethoxy)phenyl isocyanate35037-73-164 % similar Bitoscanate4044-65-956 % similar 4-(Trifluoromethyl)phenyl isothiocyanate1645-65-455 % similar 4-Methoxyphenyl isothiocyanate2284-20-055 % similar 1-Isothiocyanato-4-phenoxybenzene3529-87-153 % similar 4-Fluorophenyl isothiocyanate1544-68-950 % similar 1-Ethoxy-4-isothiocyanatobenzene3460-49-950 % similar 1-Fluoro-4-(trifluoromethoxy)benzene352-67-047 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(2-Thienyl)-5-(trifluoromethyl)isoxazole175203-89-1 1-Isothiocyanato-2-(trifluoromethoxy)benzene175205-33-1 1-Isocyanato-4-[(trifluoromethyl)sulfanyl]benzene24032-84-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook