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CAS No.: | 64115-88-4 |
---|---|
Name: | 2-(Trifluoromethoxy)bromobenzene |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C7H4BrF3O |
Molecular Weight: | 241.007 |
Synonyms: | 1-Bromo-2-trifluoromethoxybenzene;2-(Trifluoromethoxy)-1-bromobenzene;2-Bromo(trifluoromethoxy)benzene;2-Bromophenyl trifluoromethyl ether;o-Bromo(trifluoromethoxy)benzene;1-Bromo-2-(trifluoromethoxy)benzene; |
Density: | 1.65 g/cm3 |
Boiling Point: | 163.7 °C at 760 mmHg |
Flash Point: | 64 °C |
Appearance: | liquid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
Transport Information: | UN 1993 |
PSA: | 9.23000 |
LogP: | 3.34770 |
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The Benzene,1-bromo-2-(trifluoromethoxy)-, with the CAS registry number 64115-88-4, is also known as o-Bromo(trifluoromethoxy)benzene. It belongs to the product categories of Trifluoroanisole series; Fluorobenzene; Aromatic Halides (substituted); Miscellaneous; Ethers; Organic Building Blocks; Oxygen Compounds. This chemical's molecular formula is C7H4BrF3O and molecular weight is 241.01. What's more, its systematic name is 1-bromo-2-(trifluoromethoxy)benzene. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from strong oxidants.
Physical properties of Benzene,1-bromo-2-(trifluoromethoxy)- are: (1)ACD/LogP: 3.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.74; (4)ACD/LogD (pH 7.4): 3.74; (5)ACD/BCF (pH 5.5): 410.17; (6)ACD/BCF (pH 7.4): 410.17; (7)ACD/KOC (pH 5.5): 2582.03; (8)ACD/KOC (pH 7.4): 2582.03; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.474; (14)Molar Refractivity: 41.07 cm3; (15)Molar Volume: 146 cm3; (16)Polarizability: 16.28×10-24cm3; (17)Surface Tension: 28.7 dyne/cm; (18)Density: 1.65 g/cm3; (19)Flash Point: 64 °C; (20)Enthalpy of Vaporization: 38.38 kJ/mol; (21)Boiling Point: 163.7 °C at 760 mmHg; (22)Vapour Pressure: 2.66 mmHg at 25°C.
Preparation: this chemical can be prepared by phenyl-trifluoromethyl ether at the temperature of -75 °C. This reaction will need reagents sec-butyllithium, N,N,N',N'-tetramethylethylenediamine, bromine and solvents cyclohexane, tetrahydrofuran with the reaction time of 2 hours. The yield is about 71%.
Uses of Benzene,1-bromo-2-(trifluoromethoxy)-: it can be used to produce 2-bromo-6-trifluoromethoxy-benzoic acid and 3-bromo-2-trifluoromethoxy-benzoic acid at the temperature of -100 °C. It will need reagents butyllithium, diisopropylamine and solvents hexane, tetrahydrofuran with the reaction time of 2 hours. The yield is about 73%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. 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 can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccccc1OC(F)(F)F
(2)Std. InChI: InChI=1S/C7H4BrF3O/c8-5-3-1-2-4-6(5)12-7(9,10)11/h1-4H
(3)Std. InChIKey: ITYCJCVRPBLODP-UHFFFAOYSA-N