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Basic Information
CAS No.: 431-67-4
Name: 1,1-Dibromo-3,3,3-trifluoroacetone
Article Data: 6
Molecular Structure:
Molecular Structure of 431-67-4 (1,1-Dibromo-3,3,3-trifluoroacetone)
Formula: C3HBr2F3O
Molecular Weight: 269.844
Synonyms: 1,1,1-Trifluoro-3,3-dibromoacetone;
EINECS: 206-773-2
Density: 2.28 g/cm3
Melting Point: 111 °C
Boiling Point: 163.1 °C at 760 mmHg
Flash Point: 52.4 °C
Solubility: Soluble in Chloroform. Not miscible or difficult to mix in water.
Appearance: light red to red liquid
Hazard Symbols: ToxicT; IrritantXi
Risk Codes: 20/21/22-34
Safety: 23-26-36/37/39-45
PSA: 17.07000
LogP: 2.23370
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Chemistry

The molecular structure of 1,1-Dibromo-3,3,3-trifluoroacetone (CAS NO.431-67-4):

IUPAC Name: 3,3-Dibromo-1,1,1-trifluoropropan-2-one 
Molecular Weight: 269.84265 g/mol
Molecular Formula: C3HBr2F3O 
Density: 2.28 g/cm3 
Boiling Point: 163.1 °C at 760 mmHg
Flash Point: 52.4 °C
Index of Refraction: 1.451
Molar Refractivity: 31.85 cm3
Molar Volume: 118.3 cm3
Polarizability: 12.62×10-24 cm3
Surface Tension: 32.2 dyne/cm 
Enthalpy of Vaporization: 39.96 kJ/mol 
Vapour Pressure: 2.1 mmHg at 25 °C
XLogP3-AA: 2.7
H-Bond Acceptor: 4
Rotatable Bond Count: 1
Tautomer Count: 2
Exact Mass: 269.832578
MonoIsotopic Mass: 267.834624
Topological Polar Surface Area: 17.1
Heavy Atom Count: 9
Canonical SMILES: C(C(=O)C(F)(F)F)(Br)Br
InChI: InChI=1S/C3HBr2F3O/c4-2(5)1(9)3(6,7)8/h2H
InChIKey of 1,1-Dibromo-3,3,3-trifluoroacetone (CAS NO.431-67-4): HEPPAPZASXFWTB-UHFFFAOYSA-N

Safety Profile

Hazard Codes: ToxicT, IrritantXi
Risk Statements: 20/21/22-34 
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed. 
R34:Causes burns.
Safety Statements: 23-26-36/37/39-45 
S23:Do not breathe vapour. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: 2922
Hazard Note: Toxic
HazardClass: 8
PackingGroup: III

Specification

 1,1-Dibromo-3,3,3-trifluoroacetone (CAS NO.431-67-4) is also named as 2-propanone, 3,3-dibromo-1,1,1-trifluoro- ; 3,3-Dibromo-1,1,1-trifluoroacetone ; 1,1-Dibromo-3,3,3-tetrafluoromethyl-2-propanone ; 1,1-Dibromo-3,3,3-trifluoroacetone 97% ; 3,3-Dibromo-1,1,1-trifluoropropan-2-one .