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| CAS No.: | 21101-63-3 |
|---|---|
| Name: | 4-(TRIFLUOROMETHYLTHIO)BENZYL BROMIDE |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C8H6BrF3S |
| Molecular Weight: | 271.101 |
| Synonyms: | Sulfide,a-bromo-p-tolyltrifluoromethyl (8CI);1-(Bromomethyl)-4-[(trifluoromethyl)thio]benzene;1-Bromomethyl-4-trifluoromethylsulfanylbenzene;4-(Trifluoromethylthio)benzylbromide;4-Trifluoromethylsulfanylbenzyl bromide; |
| Density: | 1.63g/cm3 |
| Melting Point: | 53-57 °C(lit.) |
| Boiling Point: | 199.5 °C at 760 mmHg |
| Flash Point: | 74.5 °C |
| Hazard Symbols: |
 C
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| Risk Codes: | 34 |
| Safety: | 26-27-36/37/39-45 |
| Transport Information: | UN 1759 |
| PSA: | 25.30000 |
| LogP: | 4.19340 |
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Specification
The Benzene,1-(bromomethyl)-4-[(trifluoromethyl)thio]-, with CAS registry number 21101-63-3, belongs to the following product categories: (1)Organic Building Blocks; (2)Sulfides/Disulfides; (3)Sulfur Compounds. It has the systematic name of 1-(bromomethyl)-4-[(trifluoromethyl)sulfanyl]benzene. And the chemical formula of this chemical is C8H6BrF3S.
Physical properties of Benzene,1-(bromomethyl)-4-[(trifluoromethyl)thio]-: (1)ACD/LogP: 4.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.27; (4)ACD/LogD (pH 7.4): 4.27; (5)ACD/BCF (pH 5.5): 1035.19; (6)ACD/BCF (pH 7.4): 1035.19; (7)ACD/KOC (pH 5.5): 5009.01; (8)ACD/KOC (pH 7.4): 5009.01; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 52.11 cm3; (15)Molar Volume: 166.1 cm3; (16)Polarizability: 20.65×10-24cm3; (17)Surface Tension: 37.4 dyne/cm; (18)Density: 1.63 g/cm3; (19)Flash Point: 74.5 °C; (20)Enthalpy of Vaporization: 41.79 kJ/mol; (21)Boiling Point: 199.5 °C at 760 mmHg; (22)Vapour Pressure: 0.48 mmHg at 25°C.
Preparation: this chemical can be prepared by p-tolyl-trifluoromethyl sulfide. This reaction will need reagent Br2.
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When you are using this chemical, please be cautious about it as the following:
The Benzene,1-(bromomethyl)-4-[(trifluoromethyl)thio]- may cause burns. 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: FC(F)(F)Sc1ccc(cc1)CBr
(2)InChI: InChI=1/C8H6BrF3S/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
(3)InChIKey: VAYGJBCOCRVROJ-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C8H6BrF3S/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
(5)Std. InChIKey: VAYGJBCOCRVROJ-UHFFFAOYSA-N