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| CAS No.: | 382-01-4 |
|---|---|
| Name: | 3-BROMO-1,1,1-TRIFLUORO-2-BUTANONE |
| Molecular Structure: | |
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| Formula: | C4H4BrF3O |
| Molecular Weight: | 204.974 |
| Synonyms: | 1,1,1-Trifluoro-3-bromobutan-2-one;3-Bromo-1,1,1-trifluoro-2-butanone; |
| EINECS: | 670-369-6 |
| Density: | 1.685 g/cm3 |
| Boiling Point: | 122.5 °C at 760 mmHg |
| Flash Point: | 27.9 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 10-36/37/38 |
| Safety: | 16-26-36/37/39 |
| Transport Information: | UN 1993 |
| PSA: | 17.07000 |
| LogP: | 1.90120 |
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Specification
The 2-Butanone, 3-bromo-1, 1, 1-trifluoro-, with the CAS registry number 382-01-4, is also known as 3-Bromo-1, 1, 1-trifluoro-2-butanone. This chemical's molecular formula is C4H4BrF3O and molecular weight is 204.97. What's more, its IUPAC name is 3-Bromo-1, 1, 1-trifluorobutan-2-one. In addition, it must be stored in airtight containers and placed in a dry, cool, ventilated place.
Physical properties about 2-Butanone, 3-bromo-1, 1, 1-trifluoro- are: (1)ACD/LogP: 2.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.3; (4)ACD/LogD (pH 7.4): 2.3; (5)ACD/BCF (pH 5.5): 32.79; (6)ACD/BCF (pH 7.4): 32.79; (7)ACD/KOC (pH 5.5): 423.21; (8)ACD/KOC (pH 7.4): 423.21; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.388; (14)Molar Refractivity: 28.75 cm3; (15)Molar Volume: 121.6 cm3; (16)Polarizability: 11.4×10-24 cm3; (17)Surface Tension: 24.1 dyne/cm; (18)Density: 1.685 g/cm3; (19)Flash Point: 27.9 °C; (20)Enthalpy of Vaporization: 36.05 kJ/mol; (21)Boiling Point: 122.5 °C at 760 mmHg; (22)Vapour Pressure: 13.9 mmHg at 25 °C.
Uses of 2-Butanone, 3-bromo-1, 1, 1-trifluoro-: it is used to produce other chemicals. For example, it is used to produce 1, 1, 1-Trifluoro-3-methyl-4-phenylbut-3-en-2-ol. The reaction needs reagents PPh3 and Ti(O-i-Pr)4. The reaction time is 22 hours with reaction temperature of 100 °C. The yield is about 72 %.
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. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is flammable, and it may catch fire on contacting with an ignition source. Hence, keep it away from sources of ignition.
You can still convert the following datas into molecular structure:
(1) SMILES: BrC(C(=O)C(F)(F)F)C
(2) InChI: InChI=1/C4H4BrF3O/c1-2(5)3(9)4(6,7)8/h2H,1H3
(3) InChIKey: MHSGADWWPRDQNH-UHFFFAOYAI