3,5-BIS(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE

The IUPAC name of 3,5-Bis(trifluoromethyl)phenyl isothiocyanate is also named as 1-isothiocyanato-3,5-bis(trifluoromethyl)benzene. With the CAS registry number 23165-29-9, it is also named as Benzene, 1-isothiocyanato-3,5-bis(trifluoromethyl)-. The product's categories are Phenyl Isocyanate & Phenyl Isothiocyanate; Organic Building Blocks; Sulfur Compounds; Thiocyanates / Isothiocyanates. It is clear yellow liquid which is sensitive to moisture. Additioanlly, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 6.26; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.26; (4)ACD/LogD (pH 7.4): 6.26; (5)ACD/BCF (pH 5.5): 33630.32; (6)ACD/BCF (pH 7.4): 33630.32; (7)ACD/KOC (pH 5.5): 60508.71; (8)ACD/KOC (pH 7.4): 60508.71; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.459; (13)Molar Refractivity: 52.14 cm³; (14)Molar Volume: 190.5 cm³; (15)Polarizability: 20.67×10^-24 cm³; (16)Surface Tension: 25 dyne/cm; (17)Enthalpy of Vaporization: 44.52 kJ/mol; (18)Vapour Pressure: 0.116 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 270.989039; (21)MonoIsotopic Mass: 270.989039; (22)Topological Polar Surface Area: 44.4; (23)Heavy Atom Count: 17; (24)Complexity: 294.

Uses of 3,5-Bis(trifluoromethyl)phenyl isothiocyanate: It can react with (8S,9S)-9-amino(9-deoxy)epiquinine to get 1-(3,5-bis-trifluoromethyl-phenyl)-3-[(6-methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methyl]-thiourea.
This reaction needs solvent tetrahydrofuran at temperature of 20 °C. The yield is 67%.

When you are using this chemical, please be cautious about it as the following:
It can cause burns. So people should not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
1. SMILES:FC(F)(F)c1cc(\N=C=S)cc(c1)C(F)(F)F
2. InChI:InChI=1/C9H3F6NS/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H