2-(Trifluoromethyl)phenyl isothiocyanate

C₈H₄F₃NSCAS 1743-86-8203.18 g/mol

Open in Covalent MOL file

Alkyl halide Isothiocyanate

Properties

Molecular formula: C₈H₄F₃NS
Molar mass: 203.18 g/mol
Exact mass: 203.0017 Da
logP: 3.44Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage97.8% of notifiers
H318 Causes serious eye damage84.8% of notifiers

Aggregated from 46 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

1743-86-8

SMILES

C1=CC=C(C(=C1)C(F)(F)F)N=C=S

InChIKey

FCEKLQPJGXIQRY-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F3NS/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-4H

Weigh it out

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

Work with 2-(Trifluoromethyl)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

2-(Trifluoromethyl)phenyl isocyanate2285-12-363 % similar 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene206559-46-858 % similar 2-Fluorophenyl isothiocyanate38985-64-753 % similar 1-Isothiocyanato-2-(trifluoromethoxy)benzene175205-33-153 % similar 1-Bromo-2-isothiocyanatobenzene13037-60-050 % similar 2-Chlorophenyl isothiocyanate2740-81-048 % similar 2-Methylphenyl isothiocyanate614-69-748 % similar 1,2-Bis(trifluoromethyl)benzene433-95-448 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-(Trifluoromethyl)phenyl isothiocyanate1645-65-4 3-(Trifluoromethyl)phenyl isothiocyanate1840-19-3 4-(Trifluoromethylthio)benzonitrile332-26-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook