3-(TRIFLUOROMETHYL)PHENYLTHIOUREA

The Thiourea,N-[3-(trifluoromethyl)phenyl]-, with the CAS registry number 1736-70-5, has the systematic name and IUPAC name of 1-[3-(trifluoromethyl)phenyl]thiourea. It belongs to the product category of Heterocycles. And the molecular formula of the chemical is C₈H₇F₃N₂S.

The characteristics of Thiourea,N-[3-(trifluoromethyl)phenyl]- are as followings: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.08; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 22.5; (6)ACD/BCF (pH 7.4): 22.49; (7)ACD/KOC (pH 5.5): 323.18; (8)ACD/KOC (pH 7.4): 323.17; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.57 Å²; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 51.66 cm³; (15)Molar Volume: 151 cm³; (16)Polarizability: 20.48×10^-24cm³; (17)Surface Tension: 48.6 dyne/cm; (18)Density: 1.457 g/cm³; (19)Flash Point: 113.8 °C; (20)Enthalpy of Vaporization: 50.25 kJ/mol; (21)Boiling Point: 264.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0096 mmHg at 25°C. 

Uses of Thiourea,N-[3-(trifluoromethyl)phenyl]-: It can react with dimethoxymethyl-dimethyl-amine to produce 1-dimethylaminomethylene-3-(3-trifluoromethyl-phenyl)-thiourea. The reaction time is 1 hour with temperature of 100°C, and the yield is about 95%.

You should be cautious while dealing with this chemical. It is harmful by inhalation and if swallowed, and it is also irritates to the eyes. What's more, it may also cause sensitization by skin contact. Therefore, you had better take the following instructions: Wear suitable protective gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C(Nc1cc(ccc1)C(F)(F)F)N
(2)InChI: InChI=1/C8H7F3N2S/c9-8(10,11)5-2-1-3-6(4-5)13-7(12)14/h1-4H,(H3,12,13,14)
(3)InChIKey: WKRUQAYFMKZMPJ-UHFFFAOYAA