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| CAS No.: | 2546-45-4 |
|---|---|
| Name: | 4-(TRIFLUOROMETHOXY)PHENYL METHYL SULFIDE |
| Molecular Structure: | |
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| Formula: | C8H7F3OS |
| Molecular Weight: | 208.204 |
| Synonyms: | 4-(Methylsulfanyl)phenyl trifluoromethyl ether;1-(Methylsulfanyl)-4-(trifluoromethoxy)benzene;4-(Trifluoromethoxy)phenyl methyl sulfide;Trifluoro(4-methylthiophenoxy)methane; |
| Density: | 1.3 g/cm3 |
| Boiling Point: | 199.1 °C at 760 mmHg |
| Flash Point: | 74.2 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 34.53000 |
| LogP: | 3.30710 |
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Specification
The Benzene,1-(methylthio)-4-(trifluoromethoxy)-, with the CAS registry number 2546-45-4, is also known as 4-(Methylsulfanyl)phenyl trifluoromethyl ether. It belongs to the product categories of Blocks; BuildingBlocks. This chemical's molecular formula is C8H7F3OS and molecular weight is 208.20. What's more, its IUPAC name is 1-methylsulfanyl-4-(trifluoromethoxy)benzene. When you are using this chemical, please be cautious about it. It may cause inflammation to the skin or other mucous membranes.
Physical properties of Benzene,1-(methylthio)-4-(trifluoromethoxy)- are: (1)ACD/LogP: 4.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.12; (4)ACD/LogD (pH 7.4): 4.12; (5)ACD/BCF (pH 5.5): 793.99; (6)ACD/BCF (pH 7.4): 793.99; (7)ACD/KOC (pH 5.5): 4142.73; (8)ACD/KOC (pH 7.4): 4142.73; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.53 Å2; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 46.12 cm3; (15)Molar Volume: 158.9 cm3; (16)Polarizability: 18.28×10-24cm3; (17)Surface Tension: 32.1 dyne/cm; (18)Density: 1.3 g/cm3; (19)Flash Point: 74.2 °C; (20)Enthalpy of Vaporization: 41.75 kJ/mol; (21)Boiling Point: 199.1 °C at 760 mmHg; (22)Vapour Pressure: 0.491 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)Oc1ccc(SC)cc1
(2)Std. InChI: InChI=1S/C8H7F3OS/c1-13-7-4-2-6(3-5-7)12-8(9,10)11/h2-5H,1H3
(3)Std. InChIKey: WGEFOOYHACYBNE-UHFFFAOYSA-N