1,1-Dibromo-3,3,3-trifluoroacetone
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1,1-Dibromo-3,3,3-trifluoroacetone
structure -
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CAS No:
431-67-4
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Formula:
C3HBr2F3O
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Chemical Name:
1,1-Dibromo-3,3,3-trifluoroacetone
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Synonyms:
1,1,1-Trifluoro-3,3-dibroMoacetone;3,3-DIBROMO-1,1,1-TRIFLUOROACETONE;1,1-DIBROMO-3,3,3-TRIFLUOROACETONE;1,1-Dibromo-3,3,3-trifluoroacetone97%;1,1-Dibromo-3,3,3-trifluoroacetone97%;3,3-Dibromo-1,1,1-trifluoroacetone97%;3,3-DibroMo-1,1,1-trifluoro-2-propanone;1,1-Dibromo-3,3,3-trifluoropropan-2-one;3,3-Dibromo-1,1,1-trifluoropropan-2-one;3,3-Dibromo-1,1,1-trifluoropropan-2-one,3,3-Dibromo-2-oxo-1,1,1-trifluoropropane
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CAS No:
Characteristics
17.1
2.7
2.3±0.1 g/cm3
111ºC
163.1°C at 760 mmHg
52.4±25.9 °C
1.451
Soluble in Chloroform. Not miscible or difficult to mix in water.
Safety Information
Ⅱ
8
3265
8
S23-S26-S36/37/39-S45
Xi: Irritant;T: Toxic;
P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, P501
H302
|Danger|H290 (18.18%): May be corrosive to metals [Warning Corrosive to Metals]|P234, P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P390, P404, P405, and P501|Aggregated GHS information provided by 11 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1,1-Dibromo-3,3,3-trifluoroacetone Use and Manufacturing
INTERMEDIATE 42 3, 3-Dibromo-1, 1, 1-trifluoroacetone* 1, 1, 1-Trifluoropropanone (50.0 g, 446.2 mmol) was dissolved in concentrated sulphuric acid (250 g). Br2 (81. 69 g, 510. 1 mmol) was added dropwise, at room temperature, during 2 h and the mixture was stirred overnight. After this time, additional Br2 (40.85 g, 255.6 mmol) was added and the mixture stirred overnight. Separated the two phases formed when allowed to stand and distilled the bottom layer to yield 3, 3-dibromo-1, 1, 1- trifluoroacetone as a yellow oil (10.37 g, 8.6 percent). 1H NMR (270 MHz, CDCl3) 8 ppm 6.23 (s, 1 H). *Previously described in Rec. Trav. Chim. Pays-Bas 1995, 114, 97-102.
1,1-Dibromo-3,3,3-trifluoroaceton can be used in synthesis of 3,4-disubstituted pyrazole analogues as anti-tumor CDK inhibitors.
Computed Properties
Molecular Weight:269.84
XLogP3:2.7
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:269.83257
Monoisotopic Mass:267.83462
Topological Polar Surface Area:17.1
Heavy Atom Count:9
Complexity:119
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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1,1-Dibromo-3,3,3-trifluoroacetone
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