1-[4-(TRIFLUOROMETHYL)PHENYL]-2-THIOUREA

The Thiourea,N-[4-(trifluoromethyl)phenyl]-, with the CAS registry number 1736-72-7, has the systematic name of 1-[4-(trifluoromethyl)phenyl]thiourea. It belongs to the following product categories: Organic Building Blocks; Sulfur Compounds; Thioureas. And the molecular formula of the chemical is C₈H₇F₃N₂S.

The characteristics of Thiourea,N-[4-(trifluoromethyl)phenyl]- are as followings: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 12.41; (6)ACD/BCF (pH 7.4): 12.41; (7)ACD/KOC (pH 5.5): 211.1; (8)ACD/KOC (pH 7.4): 211.09; (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: 117 °C; (20)Enthalpy of Vaporization: 50.8 kJ/mol; (21)Boiling Point: 269.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00707 mmHg at 25°C. 

Uses of Thiourea,N-[4-(trifluoromethyl)phenyl]-: It can be used to produce 4-Trifluoromethylphenylthiourea. This reaction will need reagent 5% aq. NaOH. The reaction time is 12 minutes with temperature of 80-85°C, and the yield is about 90%.   

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it may also cause sensitization by skin contact. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, 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(Nc1ccc(cc1)C(F)(F)F)N
(2)InChI: InChI=1/C8H7F3N2S/c9-8(10,11)5-1-3-6(4-2-5)13-7(12)14/h1-4H,(H3,12,13,14)
(3)InChIKey: OWTDDZMFRLUBQI-UHFFFAOYAL