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| CAS No.: | 143782-23-4 |
|---|---|
| Name: | 3-Fluoro-4-methylphenylisothiocyanate |
| Article Data: | 47 |
| Molecular Structure: | |
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| Formula: | C9H3F3N2S |
| Molecular Weight: | 228.197 |
| Synonyms: | 4-Cyano-3-trifluoromethylphenylisothiocyanate;4-Isothiocyanato-2-trifluoromethylbenzonitrile; |
| EINECS: | 1592732-453-0 |
| Density: | 1.317 g/cm3 |
| Melting Point: | 39.0 to 43.0 °C |
| Boiling Point: | 330.594 °C at 760 mmHg |
| Flash Point: | 153.738 °C |
| PSA: | 68.24000 |
| LogP: | 3.31138 |
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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