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| CAS No.: | 1645-65-4 |
|---|---|
| Name: | 4-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE |
| Article Data: | 37 |
| Molecular Structure: | |
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| Formula: | C8H4F3NS |
| Molecular Weight: | 203.188 |
| Synonyms: | Isothiocyanicacid, a,a,a-trifluoro-p-tolyl ester (8CI);1-Isothiocyanato-4-trifluoromethylbenzene;4-Trifluoromethylphenyl isothiocyanate;p-Trifluoromethylphenyl isothiocyanate; |
| Density: | 1.26 g/cm3 |
| Melting Point: | 39-43 °C(lit.) |
| Boiling Point: | 231.3 °C at 760 mmHg |
| Flash Point: | 93.7 °C |
| Appearance: | White to slightly yellow crystalline needles or chunks |
| Hazard Symbols: |
 T,  Xn,  C,  N
|
| Risk Codes: | 34-42-36/37/38-20/21/22 |
| Safety: | 26-36/37/39-45-22 |
| Transport Information: | UN 3261 8/PG 2 |
| PSA: | 44.45000 |
| LogP: | 3.43970 |
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Specification
The Benzene,1-isothiocyanato-4-(trifluoromethyl)-, with the CAS registry number 1645-65-4, is also known as 4-Trifluoromethylphenyl isothiocyanate. It belongs to the product categories of Fluorobenzene; Phenyl isocyanate&Phenyl isothiocyanate; Miscellaneous; Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. This chemical's molecular formula is C8H4F3NS and formula weight is 203.18. What's more, its IUPAC name is 1-isothiocyanato-4-(trifluoromethyl)benzene.
Physical properties of Benzene,1-isothiocyanato-4-(trifluoromethyl)- are: (1)ACD/LogP: 4.21; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 934.26; (4)ACD/KOC (pH 5.5): 4654.37; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 44.45 Å2; (9)Index of Refraction: 1.503; (10)Molar Refractivity: 47.38 cm3; (11)Molar Volume: 160.2 cm3; (12)Surface Tension: 29.1 dyne/cm; (13)Density: 1.26 g/cm3; (14)Flash Point: 93.7 °C; (15)Enthalpy of Vaporization: 44.89 kJ/mol; (16)Boiling Point: 231.3 °C at 760 mmHg; (17)Vapour Pressure: 0.0954 mmHg at 25°C.
Preparation: this chemical can be prepared by thiocarbonyl dichloride, 4-trifluoromethyl-aniline at the temperature of 25°C. This reaction will need reagent triethylamine and solvent tetrahydrofuran with the reaction time of 12 hours. The yield is about 93%.
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Uses of Benzene,1-isothiocyanato-4-(trifluoromethyl)-: it can be used to produce 1-(4-chloro-phenyl)-3-(4-trifluoromethyl-phenyl)-thiourea at the ambient temperature. It will need solvent ethyl acetate. The yield is about 94%.
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When you are using this chemical, please be cautious about it as the following:
It can cause burns and may cause sensitisation by inhalation. It is irritating to eyes, respiratory system and skin and is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice. When using it, you must wear suitable protective clothing, gloves and eye/face protection. You should not breathe dust. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1ccc(/N=C=S)cc1
(2)InChI: InChI=1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
(3)InChIKey: DQEVDFQAYLIBRD-UHFFFAOYSA-N