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| CAS No.: | 112981-69-8 |
|---|---|
| Name: | (3 5 BIS(TRIFLUOROMETHYL)PHENYL)MAGNESI& |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C8H3BrF6Mg |
| Molecular Weight: | 317.311 |
| Synonyms: | 3,5-Bis(trifluoromethyl)phenylmagnesium bromide solution; |
| Density: | 1.015 g/mL at 25 °C(lit.) |
| Boiling Point: | 116 °C at 760 mmHg |
| Flash Point: | 26.1 °C |
| Hazard Symbols: |
 F; Xi
|
| Risk Codes: | 11-19-36/37/38 |
| Safety: | 16-26-29-33-36 |
| Transport Information: | UN 2924 |
| PSA: | 0.00000 |
| LogP: | 4.37000 |
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Specification
The Magnesium,[3,5-bis(trifluoromethyl)phenyl]bromo-, with the CAS registry number of 112981-69-8, is also known as 3,5-Bis(trifluoromethyl)phenylmagnesium bromide solution. It belongs to the product categories of Aryl; Grignard Reagents; Organometallic Reagents. Its molecular formula is C8H3BrF6Mg and molecular weight is 317.3088392. What's more, its systematic name is Magnesium bromide 3,5-bis(trifluoromethyl)benzenide (1:1:1).
Physical properties about the Magnesium,[3,5-bis(trifluoromethyl)phenyl]bromo- are: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.64; (4)ACD/LogD (pH 7.4): 3.64; (5)ACD/BCF (pH 5.5): 344.91; (6)ACD/BCF (pH 7.4): 344.91; (7)ACD/KOC (pH 5.5): 2280.83; (8)ACD/KOC (pH 7.4): 2280.83; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Flash Point: 26.1 °C; (14)Enthalpy of Vaporization: 33.97 kJ/mol; (15)Boiling Point: 116 °C at 760 mmHg; (16)Vapour Pressure: 22.1 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing. It is highly flammable. Besides, take precautionary measures against static discharges.
You can still convert the following datas into molecular structure:
(1) SMILES: [Mg+2].[Br-].FC(F)(F)c1c[c-]cc(c1)C(F)(F)F
(2) InChI: InChI=1/C8H3F6.BrH.Mg/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;;/h2-4H;1H;/q-1;;+2/p-1
(3) InChIKey: SHAKXLPGFQFNJG-REWHXWOFAH