4-Isothiocyanato-2-(trifluoromethyl)benzonitrile supplier

Name
3-Fluoro-4-methylphenylisothiocyanate
EINECS 1592732-453-0
CAS No. 143782-23-4
Article Data47
CAS DataBase
Density 1.317 g/cm³
Solubility
Melting Point 39.0 to 43.0 °C
Formula C₉H₃F₃N₂S
Boiling Point 330.594 °C at 760 mmHg
Molecular Weight 228.197
Flash Point 153.738 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Cyano-3-trifluoromethylphenylisothiocyanate;4-Isothiocyanato-2-trifluoromethylbenzonitrile;
PSA 68.24000
LogP 3.31138

4-Isothiocyanato-2-(trifluoromethyl)benzonitrile Specification

The 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile, with the CAS registry number 143782-23-4, is also known as 4-Cyano-3-trifluoromethylphenylisothiocyanate. This chemical's molecular formula is C₉H₃F₃N₂S and molecular weight is 228.19. What's more, its systematic name is 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile.

Physical properties of 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile are: (1)ACD/LogP: 3.443; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.44; (4)ACD/LogD (pH 7.4): 3.44; (5)ACD/BCF (pH 5.5): 243.57; (6)ACD/BCF (pH 7.4): 243.57; (7)ACD/KOC (pH 5.5): 1778.09; (8)ACD/KOC (pH 7.4): 1778.09; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 68.24 Å²; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 53.911 cm³; (15)Molar Volume: 173.245 cm³; (16)Polarizability: 21.372×10^-24cm³; (17)Surface Tension: 33.9 dyne/cm; (18)Density: 1.317 g/cm³; (19)Flash Point: 153.738 °C; (20)Enthalpy of Vaporization: 57.319 kJ/mol; (21)Boiling Point: 330.594 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(\N=C=S)ccc1C#N
(2)Std. InChI: InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h1-3H
(3)Std. InChIKey: TYXKOMAQTWRDCR-UHFFFAOYSA-N

Product Name

3-Fluoro-4-methylphenylisothiocyanate

4-Isothiocyanato-2-(trifluoromethyl)benzonitrile Specification

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