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| CAS No.: | 206761-91-3 |
|---|---|
| Name: | 2,4,6-TRIFLUOROPHENYL ISOTHIOCYANATE |
| Molecular Structure: | |
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| Formula: | C7H2F3NS |
| Molecular Weight: | 189.161 |
| Synonyms: | 1,3,5-Trifluoro-2-isothiocyanatobenzene;2,4,6-TRIFLUOROPHENYL ISOTHIOCYANATE;Benzene, 1,3,5-trifluoro-2-isothiocyanato- (9CI);2,4,6-Trifluorophenylisothiocyanate ,97%;1-Isothiocyanato-2,4,6-trifluorobenzene;2-Isothiocyanato-1,3,5-trifluorobenzene |
| EINECS: | -0 |
| Density: | 1.36g/cm3 |
| Boiling Point: | 213.9 °C at 760 mmHg |
| Flash Point: | 83.1 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 44.45000 |
| LogP: | 2.83820 |
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Specification
The Benzene,1,3,5-trifluoro-2-isothiocyanato-, with CAS registry number 206761-91-3, belongs to the following product categories: (1)Isothiocyanate; (2)Phenyl isocyanate&Phenyl isothiocyanate. It has the systematic name of 1,3,5-trifluoro-2-isothiocyanatobenzene. And the chemical formula of this chemical is C7H2F3NS.
Physical properties of Benzene,1,3,5-trifluoro-2-isothiocyanato-: (1)ACD/LogP: 3.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.39; (4)ACD/LogD (pH 7.4): 3.39; (5)ACD/BCF (pH 5.5): 221.29; (6)ACD/BCF (pH 7.4): 221.29; (7)ACD/KOC (pH 5.5): 1660.1; (8)ACD/KOC (pH 7.4): 1660.1; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 42.24 cm3; (15)Molar Volume: 138.7 cm3; (16)Polarizability: 16.74×10-24cm3; (17)Surface Tension: 27.8 dyne/cm; (18)Density: 1.36 g/cm3; (19)Flash Point: 83.1 °C; (20)Enthalpy of Vaporization: 43.18 kJ/mol; (21)Boiling Point: 213.9 °C at 760 mmHg; (22)Vapour Pressure: 0.234 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Benzene,1,3,5-trifluoro-2-isothiocyanato- irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc(F)cc(F)c1\N=C=S
(2)InChI: InChI=1/C7H2F3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
(3)InChIKey: JPISVBDECFJHDB-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C7H2F3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
(5)Std. InChIKey: JPISVBDECFJHDB-UHFFFAOYSA-N