1,1-Dibromo-3,3,3-trifluoroacetone

Details:

1. Introduction of 1,1-Dibromo-3,3,3-trifluoroacetone (CAS No. 431-67-4)

Our 1,1-Dibromo-3,3,3-trifluoroacetone products are mainly 1,1-Dibromo-3,3,3-trifluoroacetone > 97%. As one kind of colorless or light yellow transparent liquid, this chemical is usually used in synthesis of 3,4-disubstituted pyrazole analogues as anti-tumor CDK inhibitors. Our 1,1-Dibromo-3,3,3-trifluoroacetone product has the monthly production of 500 KG.

Our Certificate Of Analysis:

1,1-Dibromo-3,3,3-trifluoroacetone products belongs to the Product Categories of Aliphatics; Intermediates, and it is being incompatible with strong oxidizing agents and strong acids and bases. Besides, its hazardous decomposition products formed under fire conditions are including carbon monoxide, carbon dioxide, hygrogen bromide, and hydron fluoride.

2. Properties of 1,1-Dibromo-3,3,3-trifluoroacetone (CAS No. 431-67-4)

Physical properties of 1,1-Dibromo-3,3,3-trifluoroacetone are as below: (1)ACD/LogP: 2.311; (2)ACD/LogD (pH 5.5): 2.31; (3)ACD/LogD (pH 7.4): 2.31; (4)ACD/BCF (pH 5.5): 33.61; (5)ACD/BCF (pH 7.4): 33.61; (6)ACD/KOC (pH 5.5): 430.74; (7)ACD/KOC (pH 7.4): 430.74; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 17.07; (11)Index of Refraction: 1.451; (12)Molar Refractivity: 31.856 cm³; (13)Molar Volume: 118.307 cm³; (14)Polarizability: 12.629×10^-24cm³; (15)Surface Tension: 32.2130012512207 dyne/cm; (16)Density: 2.281 g/cm³; (17)Flash Point: 52.434 °C; (18)Enthalpy of Vaporization: 39.963 kJ/mol; (19)Boiling Point: 163.088 °C at 760 mmHg; (20)Vapour Pressure: 2.09899997711182 mmHg at 25°C.

3. Structure Descriptors of 1,1-Dibromo-3,3,3-trifluoroacetone (CAS No. 431-67-4)

You could convert the following datas into the molecular structure:
(1). Canonical SMILES: C(C(=O)C(F)(F)F)(Br)Br
(2). InChI: InChI=1S/C3HBr2F3O/c4-2(5)1(9)3(6,7)8/h2H
(3). InChIKey of 1,1-Dibromo-3,3,3-trifluoroacetone (CAS NO.431-67-4): HEPPAPZASXFWTB-UHFFFAOYSA-N

4. Safety Information of 1,1-Dibromo-3,3,3-trifluoroacetone (CAS No. 431-67-4)

Hazard Codes T,Xi
RIDADR 2922
Hazard Note Toxic
HazardClass 8
PackingGroup III
(1). Irritant. 1,1-Dibromo-3,3,3-trifluoroacetone may cause inflammation to the skin or other mucous membranes. And it is harmful by inhalation, in contact with skin and if swallowed.
(2). Toxic: This chemcial may at low levels cause damage to health.

Therefore, you should take the following measure to prevent from danger.
(1). Do not breathe vapour.
(2). In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
(3). Wear suitable protective clothing, gloves and eye/face protection.
(4). In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

5. Synthesis of 1,1-Dibromo-3,3,3-trifluoroacetone (CAS No. 431-67-4)

1,1,1-trifluoro-propan-2-one could react to produce 1,1-Dibromo-3,3,3-trifluoroacetone. This could happen in the following condition: reagent of sulfuric acid and bromine.



6. Use of 1,1-Dibromo-3,3,3-trifluoroacetone (CAS No. 431-67-4)

1,1-Dibromo-3,3,3-trifluoroacetone could react with furfural to produce 2-furan-2-yl-4-trifluoromethyl-1H-imidazole. This reaction could happen in the following condition: reagent of 1.) NaOAc, 2.) conc. NH₄OH; solvent of H₂O, methanol; other condition of 1.) 100 °C, 30 min, 2.) RT.