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CAS No.: | 402-49-3 |
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Name: | 4-(TRIFLUOROMETHYL)BENZYL BROMIDE |
Article Data: | 30 |
Molecular Structure: | |
Formula: | C8H6BrF3 |
Molecular Weight: | 239.035 |
Synonyms: | p-Xylene,a'-bromo-a,a,a-trifluoro- (7CI,8CI);1-(Bromomethyl)-4-(trifluoromethyl)benzene;1-Trifluoromethyl-4-(bromomethyl)benzene;4-(Trifluoromethyl)benzyl bromide;p-(Trifluoromethyl)benzyl bromide;a'-Bromo-a,a,a-trifluoro-p-xylene; |
EINECS: | 206-947-8 |
Density: | 1.568 g/cm3 |
Melting Point: | 29-33 °C(lit.) |
Boiling Point: | 202.9 °C at 760 mmHg |
Flash Point: | 88.9 °C |
Solubility: | Insoluble in water. |
Appearance: | white to light yellow crystalline |
Hazard Symbols: | C,Xi |
Risk Codes: | 34 |
Safety: | 26-36/37/39-45 |
Transport Information: | UN 3261 8/PG 2 |
PSA: | 0.00000 |
LogP: | 3.60030 |
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The Benzene,1-(bromomethyl)-4-(trifluoromethyl)-, with the CAS registry number 402-49-3, is also known as p-(Trifluoromethyl)benzyl bromide. It belongs to the product categories of Fluoro-contained benzyl bromide series; Miscellaneous; Benzyl. Its EINECS number is 206-947-8. This chemical's molecular formula is C8H6BrF3 and molecular weight is 239.03. What's more, its systematic name is 1-(bromomethyl)-4-(trifluoromethyl)benzene. It is lachrymatory sensitive.
Physical properties of Benzene,1-(bromomethyl)-4-(trifluoromethyl)- are: (1)ACD/LogP: 3.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.49; (4)ACD/LogD (pH 7.4): 3.49; (5)ACD/BCF (pH 5.5): 264.83; (6)ACD/BCF (pH 7.4): 264.83; (7)ACD/KOC (pH 5.5): 1887.83; (8)ACD/KOC (pH 7.4): 1887.83; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.487; (13)Molar Refractivity: 43.88 cm3; (14)Molar Volume: 152.4 cm3; (15)Polarizability: 17.39×10-24cm3; (16)Surface Tension: 28.8 dyne/cm; (17)Density: 1.568 g/cm3; (18)Flash Point: 88.9 °C; (19)Enthalpy of Vaporization: 42.12 kJ/mol; (20)Boiling Point: 202.9 °C at 760 mmHg; (21)Vapour Pressure: 0.407 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-trifluoromethyl-benzyl alcohol by heating. This reaction will need reagent HBr and solvent benzene. The yield is about 37%.
Uses of Benzene,1-(bromomethyl)-4-(trifluoromethyl)-: it can be used to produce p-trifluoromethylbenzyl phenyl sulfide at the temperature of 75 °C. It will need solvent nitromethane with the reaction time of 10 hours. The yield is about 65%.
When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately.
You can still convert the following datas into molecular structure:
(1)InChI: InChI=1S/C8H6BrF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2
(2)InChIKey: IKSNDOVDVVPSMA-UHFFFAOYSA-N
(3)Canonical SMILES: C1=CC(=CC=C1CBr)C(F)(F)F