3-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE

The Benzene,1-isothiocyanato-3-(trifluoromethyl)-, with the CAS registry number 1840-19-3, is also known as 3-(Trifluoromethyl)phenyl isothiocyanate. It belongs to the product categories of Phenyl Isocyanate & Phenyl Isothiocyanate; Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. This chemical's molecular formula is C₈H₄F₃NS and molecular weight is 203.18427. Its IUPAC name is called 1-isothiocyanato-3-(trifluoromethyl)benzene. This chemical is clear yellow to orange liquid.

Physical properties of Benzene,1-isothiocyanato-3-(trifluoromethyl)-: (1)ACD/LogP: 4.61; (2)ACD/LogD (pH 5.5): 4.61; (3)ACD/LogD (pH 7.4): 4.61; (4)ACD/BCF (pH 5.5): 1874.77; (5)ACD/BCF (pH 7.4): 1874.77; (6)ACD/KOC (pH 5.5): 7662.54; (7)ACD/KOC (pH 7.4): 7662.54; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.503; (11)Molar Refractivity: 47.38 cm³; (12)Molar Volume: 160.2 cm³; (13)Surface Tension: 29.1 dyne/cm; (14)Density: 1.26 g/cm³; (15)Flash Point: 95 °C; (16)Enthalpy of Vaporization: 42.52 kJ/mol; (17)Boiling Point: 207 °C at 760 mmHg; (18)Vapour Pressure: 0.331 mmHg at 25°C.

Uses of Benzene,1-isothiocyanato-3-(trifluoromethyl)-: it can be used to produce 3-amino-5-(3-trifluoromethyl-phenylamino)-isothiazole-4-carboxylic acid ethyl ester. This reaction will need reagent sodium ethoxide and solvent ethanol. The yield is about 42%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes and may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC(=C1)N=C=S)C(F)(F)F
(2)InChI: InChI=1S/C8H4F3NS/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H
(3)InChIKey: GFEPANUKFYVALF-UHFFFAOYSA-N