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3-Trifluoromethylthiobenzamide

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Name

3-Trifluoromethylthiobenzamide

EINECS N/A
CAS No. 53515-17-6 Density 1.372 g/cm3
PSA 58.11000 LogP 3.03990
Solubility Insoluble in water. Melting Point 66-68 °C
Formula C8H6F3NS Boiling Point 254.4 °C at 760 mmHg
Molecular Weight 205.204 Flash Point 107.7°C
Transport Information UN2811 Appearance N/A
Safety 22-36/37/39 Risk Codes 20/21/22
Molecular Structure Molecular Structure of 53515-17-6 (3-Trifluoromethylthiobenzamide) Hazard Symbols IrritantXi
Synonyms

3-(Trifluoromethyl)benzenecarbothioamide;3-(Trifluoromethyl)thiobenzamide;

 

3-Trifluoromethylthiobenzamide Specification

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

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