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| CAS No.: | 456-56-4 |
|---|---|
| Name: | Trifluoromethylthiobenzene |
| Article Data: | 94 |
| Molecular Structure: | |
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| Formula: | C7H5F3S |
| Molecular Weight: | 178.178 |
| Synonyms: | Sulfide,phenyl trifluoromethyl (6CI,7CI,8CI);Phenyl trifluoromethyl sulfide;Trifluoromethyl phenyl thioether;[(Trifluoromethyl)thio]benzene; |
| EINECS: | 207-270-0 |
| Density: | 1.3 g/cm3 |
| Boiling Point: | 106.2 °C at 760 mmHg |
| Flash Point: | 18 °C |
| Appearance: | Colorless and Clear liquid |
| Hazard Symbols: |
 T
|
| Risk Codes: | 10-36/37/38 |
| Safety: | 16-36-36/37/39-23 |
| Transport Information: | UN 1993 3/PG 3 |
| PSA: | 25.30000 |
| LogP: | 3.29850 |
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Specification
The Trifluoromethylthiobenzene, with the cas registry number 456-56-4, has the IUPAC name of trifluoromethylsulfanylbenzene. This is a kind of colorless clear liquid, and its product categories are various, including Organic Building Blocks; Sulfides/Disulfides; Sulfur Compounds.
The physical properties of this chemical are as follows: (1)ACD/LogP: 3.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.57; (4)ACD/LogD (pH 7.4): 3.57; (5)ACD/BCF (pH 5.5): 303.71; (6)ACD/BCF (pH 7.4): 303.71; (7)ACD/KOC (pH 5.5): 2082.33; (8)ACD/KOC (pH 7.4): 2082.33; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 25.3; (11)Index of Refraction: 1.493; (12)Molar Refractivity: 39.75 cm3; (13)Molar Volume: 136.6 cm3; (14)Polarizability: 15.76 ×10-24 cm3; (15)Surface Tension: 29.9 dyne/cm; (16)Density: 1.3 g/cm3; (17)Flash Point: 18 °C; (18)Enthalpy of Vaporization: 33.08 kJ/mol; (19)Boiling Point: 106.2 °C at 760 mmHg; (20)Vapour Pressure: 33.3 mmHg at 25°C; (21)Exact Mass: 178.006405; (22)MonoIsotopic Mass: 178.006405; (23)Topological Polar Surface Area: 25.3; (24)Heavy Atom Count: 11; (25)Formal Charge: 0; (26)Complexity: 115.
Production method of this chemical: benzenethiol could react with trifluoro-iodo-methane to produce trifluoromethylthiobenzene, with the following condition: solvent: liquid ammonia; other condition: Irradiation.
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Use of this chemical: trifluoromethylthiobenzene could react to produce phenyl-trifluoromethyl sulfone, with the following condition: reagent: CrO3; solvent: H2SO4.
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When you are dealing with this kind of chemical, you should be much more careful and then take some measures to protect yourself. Being a kind of toxic chemical, it may at low levels cause damage to health. And then this is also irritating to eyes, respiratory system and skin. Besides, it is flammable. Therefore, you could take the following instructions. Wear suitable protective clothing, gloves and eye/face protection, and then keep away from sources of ignition - No smoking. And then remember not to breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)SC(F)(F)F
(2)InChI: InChI=1S/C7H5F3S/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H
(3)InChIKey: YQQKTCBMKQQOSM-UHFFFAOYSA-N