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| CAS No.: | 50824-05-0 |
|---|---|
| Name: | 4-(Trifluoromethoxy)benzyl bromide |
| Article Data: | 6 |
| Cas Database | |
| Molecular Structure: | |
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|
|
| Formula: | C8H6OBrF3 |
| Molecular Weight: | 255.034 |
| Synonyms: | 4-Trifluoromethoxybenzyl bromide;p-Trifluoromethoxybenzyl bromide;4-(Trifluoromethoxy)benzylbromide;1-(Bromomethyl)-4-(trifluoromethoxy)benzene;Benzene, 1-(bromomethyl)-4-(trifluoromethoxy)-;4-(Bromomethyl)phenyl trifluoromethyl ether; |
| Density: | 1.6 g/cm3 |
| Melting Point: | 22-24 °C |
| Boiling Point: | 203.2 °C at 760 mmHg |
| Flash Point: | 94.4 °C |
| Appearance: | yellow or slight yellow liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-27-28-36/37/39-45 |
| Transport Information: | UN 3265 8/PG 2 |
| PSA: | 9.23000 |
| LogP: | 3.48010 |
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Specification
The 4-(Trifluoromethoxy)benzyl bromide, with the CAS registry number 50824-05-0, is also known as 4-(Bromomethyl)phenyl trifluoromethyl ether. It belongs to the product categories of Aromatic Halides (substituted); Miscellaneous; Ethers; Organic Building Blocks; Oxygen Compounds; Trifluoro-methoxy-benzene series. This chemical's molecular formula is C8H6OBrF3 and molecular weight is 255.03. What's more, its systematic name is 1-(bromomethyl)-4-(trifluoromethoxy)benzene. It should be sealed and stored in a cool and dry place. Moreover, it should be ensured that the workshop is well ventilated or equipped with exhaust devices.
Physical properties of 4-(Trifluoromethoxy)benzyl bromide are: (1)ACD/LogP: 3.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.87; (4)ACD/LogD (pH 7.4): 3.87; (5)ACD/BCF (pH 5.5): 514.07; (6)ACD/BCF (pH 7.4): 514.07; (7)ACD/KOC (pH 5.5): 3034.94; (8)ACD/KOC (pH 7.4): 3034.94; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.489; (14)Molar Refractivity: 46.03 cm3; (15)Molar Volume: 159.3 cm3; (16)Polarizability: 18.25×10-24cm3; (17)Surface Tension: 31.1 dyne/cm; (18)Density: 1.6 g/cm3; (19)Flash Point: 94.4 °C; (20)Enthalpy of Vaporization: 42.15 kJ/mol; (21)Boiling Point: 203.2 °C at 760 mmHg; (22)Vapour Pressure: 0.401 mmHg at 25°C.
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. You should take off immediately all contaminated clothing. After contact with skin, you must wash immediately with plenty of soap-suds. 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)SMILES: Brc1c(OC)cc(cc1OC)C(=O)O
(2)Std. InChI: InChI=1S/C9H9BrO4/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4H,1-2H3,(H,11,12)
(3)InChIKey: JNFZULSIYYVRJO-UHFFFAOYSA-N