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317319-34-9

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Basic Information
CAS No.: 317319-34-9
Name: 2-Fluoro-4-(trifluoromethyl)thiobenzamide
Molecular Structure:
Molecular Structure of 317319-34-9 (2-Fluoro-4-(trifluoromethyl)thiobenzamide)
Formula: C8H5F4NS
Molecular Weight: 223.194
Synonyms: 2-Fluoro-4-trifluoromethylbenzothioamide;
EINECS: 604-604-1
Density: 1.452 g/cm3
Boiling Point: 240.607 °C at 760 mmHg
Flash Point: 99.316 °C
PSA: 58.11000
LogP: 3.17900
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Specification

The 2-Fluoro-4-(trifluoromethyl)thiobenzamide, with CAS registry number 317319-34-9, belongs to the following product categorie: API intermediates. Its systematic name and its IUPAC name are the same, which is 2-fluoro-4-(trifluoromethyl)benzenecarbothioamide. Besides this, it is also called benzenecarbothioamide, 2-fluoro-4-(trifluoromethyl)-.

 Physical properties about this chemical are: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 17; (6)ACD/BCF (pH 7.4): 17; (7)ACD/KOC (pH 5.5): 267; (8)ACD/KOC (pH 7.4): 267; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.11 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 47.417 cm3; (15)Molar Volume: 153.723 cm3; (16)Polarizability: 18.797×10-24cm3; (17)Surface Tension: 40.384 dyne/cm; (18)Enthalpy of Vaporization: 47.753 kJ/mol; (19)Vapour Pressure: 0.038 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C(N)c1ccc(cc1F)C(F)(F)F
(2)InChI: InChI=1/C8H5F4NS/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H2,13,14)
(3)InChIKey: IJMKZNPNGJUNIN-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H5F4NS/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H2,13,14)
(5)Std. InChIKey: IJMKZNPNGJUNIN-UHFFFAOYSA-N