4-(Trifluoromethyl)phenyl isothiocyanate

C₈H₄F₃NSCAS 1645-65-4203.18 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

H302 Harmful if swallowed12.5% of notifiers
H312 Harmful in contact with skin12.5% of notifiers
H314 Causes severe skin burns and eye damage97.9% of notifiers
H332 Harmful if inhaled12.5% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled85.4% of notifiers

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

Precautionary statements

P233, P260, P261, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P342+P316, P362+P364, P363, P403, P405, P501

Identifiers

CAS number

1645-65-4

SMILES

C1=CC(=CC=C1C(F)(F)F)N=C=S

InChIKey

DQEVDFQAYLIBRD-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 4-(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

3,5-Bis(trifluoromethyl)phenyl isothiocyanate23165-29-966 % similar Bitoscanate4044-65-963 % similar 4-(Trifluoromethyl)phenyl isocyanate1548-13-660 % similar 1-(1,1-Dimethylethyl)-4-isothiocyanatobenzene19241-24-860 % similar 4-Fluorophenyl isothiocyanate1544-68-955 % similar 4-(Trifluoromethoxy)phenyl isothiocyanate64285-95-655 % similar 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene175205-38-653 % similar 1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene23163-86-253 % similar

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

Same formula

2-(Trifluoromethyl)phenyl isothiocyanate1743-86-8 3-(Trifluoromethyl)phenyl isothiocyanate1840-19-3 4-(Trifluoromethylthio)benzonitrile332-26-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook