Benzenecarbothioamide,3-(trifluoromethyl)- (53515-17-6)

The systematic name of 3-Trifluoromethylthiobenzamide is 3-(Trifluoromethyl)benzenecarbothioamide. With the CAS registry number 53515-17-6, it is also named as 3-(Trifluoromethyl)thiobenzamide. Moreover, its molecular formula is C₈H₆F₃NS and its molecular weight is 205.20. In addition, this chemical is stench, which should be stored in cool and dry place. You should keep container sealed and ensure that the workplaces have good ventilation or exhaust.

The other characteristics of 3-Trifluoromethylthiobenzamide can be summarized as: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 50.67; (6)ACD/BCF (pH 7.4): 50.67; (7)ACD/KOC (pH 5.5): 577.89; (8)ACD/KOC (pH 7.4): 577.91; (9)H bond acceptors: 1; (10)H bond donors: 2; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.33 Å²; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 47.42 cm³; (15)Molar Volume: 149.5 cm³; (16)Polarizability: 18.79×10^-24cm³; (17)Surface Tension: 41.8 dyne/cm; (18)Density: 1.372 g/cm³; (19)Flash Point: 107.7 °C; (20)Melting Point: 66-68 °C; (21)Enthalpy of Vaporization: 49.19 kJ/mol; (22)Boiling Point: 254.4 °C at 760 mmHg; (23)Vapour Pressure: 0.0173 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: 3-Trifluoromethylthiobenzamide is harmful by inhalation, in contact with skin and if swallowed. Please do not breathe dust and wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES:FC(F)(F)c1cccc(C(=S)N)c1
(2)InChI:InChI=1/C8H6F3NS/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H2,12,13)
(3)InChIKey:WOJQBHSZMFRQIR-UHFFFAOYAQ
(4)Std. InChI:InChI=1S/C8H6F3NS/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H2,12,13)
(5)Std. InChIKey:WOJQBHSZMFRQIR-UHFFFAOYSA-N