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| CAS No.: | 431-35-6 |
|---|---|
| Name: | 3-Bromo-1,1,1-trifluoroacetone |
| Article Data: | 5 |
| Molecular Structure: | |
|
|
|
| Formula: | C3H2BrF3O |
| Molecular Weight: | 190.947 |
| Synonyms: | 1,1,1-Trifluoro-3-bromo-2-propanone;1,1,1-Trifluoro-3-bromoacetone;1,1,1-Trifluoro-3-bromopropanone;1-Bromo-3,3,3-trifluoro-2-propanone;1-Bromo-3,3,3-trifluoroacetone;3,3,3-Trifluorobromoacetone;3-Bromo-1,1,1-trifluoro-2-propanone; |
| EINECS: | 207-071-9 |
| Density: | 1.822 g/cm3 |
| Melting Point: | <-80 °C |
| Boiling Point: | 87.7 °C at 760 mmHg |
| Flash Point: | 5 °C |
| Solubility: | Immiscible with water. |
| Appearance: | clear colorless to yellowish liquid |
| Hazard Symbols: |
 F,  C
|
| Risk Codes: | 11-34-37 |
| Safety: | 16-26-36/37/39-45 |
| Transport Information: | UN 2924 3/PG 2 |
| PSA: | 17.07000 |
| LogP: | 1.51270 |
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Chemistry
Molecule structure of 3-Bromo-1,1,1-trifluoroacetone (CAS NO.431-35-6):
IUPAC Name: 3-Bromo-1,1,1-trifluoropropan-2-one
Molecular Weight: 190.94659 [g/mol]
Molecular Formula: C3H2BrF3O
Density: 1.822 g/cm3
Melting Point: <-80 °C
Boiling Point: 87.7 °C at 760 mmHg
Flash Point: 5 °C
Index of Refraction: 1.378
Molar Refractivity: 24.16 cm3
Molar Volume: 104.7 cm3
Polarizability: 9.58×10-24 cm3
Surface Tension: 24.1 dyne/cm
Enthalpy of Vaporization: 32.79 kJ/mol
Vapour Pressure: 63 mmHg at 25 °C
XLogP3-AA: 1.9
H-Bond Acceptor: 4
Rotatable Bond Count: 1
Tautomer Count: 2
Exact Mass: 189.924112
MonoIsotopic Mass: 189.924112
Topological Polar Surface Area: 17.1
Heavy Atom Count: 8
Canonical SMILES: C(C(=O)C(F)(F)F)Br
InChI: InChI=1S/C3H2BrF3O/c4-1-2(8)3(5,6)7/h1H2
InChIKey: ONZQYZKCUHFORE-UHFFFAOYSA-N
Storage temp.: flammables area
Sensitive: lachrymatory
EINECS: 207-071-9
Product Categories: C3 to C6; Carbonyl Compounds; Ketones
Safety Profile
Hazard Codes: 
F, 
C
Risk Statements: 11-34-37
R11:Highly flammable.
R34:Causes burns.
R37:Irritating to respiratory system
Safety Statements: 16-26-36/37/39-45
S16:Keep away from sources of ignition.
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: UN 2924 3/PG 2
WGK Germany: 3
F: 19
Hazard Note: Corrosive/Flammable/Lachrymatory
HazardClass: 3
PackingGroup: II
Specification
3-Bromo-1,1,1-trifluoroacetone (CAS NO.431-35-6) is also named as Bromotrifluoroacetone ; 1-Bromo-3,3,3-trifluoroacetone ; 2-propanone, 3-bromo-1,1,1-trifluoro- ; 3-Brom-1,1,1-trifluorpropan-2-on ; 3-Bromo-1,1,1-Trifluoro-2-Propanone ; 3-Bromo-1,1,1-trifluoropropanone ; 1-Bromo-3,3,3-trifluoro-2-propanone ; 1-Bromo-3,3,3-trifluoropropan-2-one . 3-Bromo-1,1,1-trifluoroacetone (CAS NO.431-35-6) is clear colorless to yellowish liquid.