CAS No.382-01-4,3-BROMO-1,1,1-TRIFLUORO-2-BUTANONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	382-01-4
Name:	3-BROMO-1,1,1-TRIFLUORO-2-BUTANONE

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 %.

2-Butanone, 3-bromo-1, 1, 1-trifluoro- can react with Benzaldehyde to get 1, 1, 1-Trifluoro-3-methyl-4-phenylbut-3-en-2-ol.

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