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Basic Information
CAS No.: 330-15-4
Name: 4-(TRIFLUOROMETHYLTHIO)BENZAMIDE 97
Molecular Structure:
Molecular Structure of 330-15-4 (4-(TRIFLUOROMETHYLTHIO)BENZAMIDE 97)
Formula: C8H6F3NOS
Molecular Weight: 221.203
Synonyms: Benzamide,p-[(trifluoromethyl)thio]- (8CI);4-(Trifluoromethylthio)benzamide;
Density: 1.44 g/cm3
Melting Point: 126-130 °C
Boiling Point: 238.4 °C at 760 mmHg
Flash Point: 98 °C
PSA: 68.39000
LogP: 3.09770
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Specification

The Benzamide,4-[(trifluoromethyl)thio]-, with the CAS registry number 330-15-4, is also known as 4-(Trifluoromethylthio)benzamide. It belongs to the product categories of Amides; Carbonyl Compounds; Organic Building Blocks. This chemical's molecular formula is C8H6F3NOS and molecular weight is 221.1995. What's more, its systematic name is 4-[(Trifluoromethyl)sulfanyl]benzamide.

Physical properties about Benzamide,4-[(trifluoromethyl)thio]- are: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.45; (4)ACD/LogD (pH 7.4): 2.45; (5)ACD/BCF (pH 5.5): 42.88; (6)ACD/BCF (pH 7.4): 42.88; (7)ACD/KOC (pH 5.5): 512.8; (8)ACD/KOC (pH 7.4): 512.8; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.61 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 48.12 cm3; (15)Molar Volume: 153.5 cm3; (16)Polarizability: 19.07×10-24 cm3; (17)Surface Tension: 42.8 dyne/cm; (18)Density: 1.44 g/cm3; (19)Flash Point: 98 °C; (20)Enthalpy of Vaporization: 47.52 kJ/mol; (21)Boiling Point: 238.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0426 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)Sc1ccc(cc1)C(=O)N
(2)InChI: InChI=1/C8H6F3NOS/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
(3)InChIKey: ILYWYSLTZOUSID-UHFFFAOYAQ