CAS 431-67-4 1,1-Dibromo-3,3,3-trifluoroacetone (HCID 550523)

Names & identifiers

Preferred name: 1,1-Dibromo-3,3,3-trifluoroacetone
IUPAC: 3,3-dibromo-1,1,1-trifluoropropan-2-one
English name: 1,1-Dibromo-3,3,3-trifluoroacetone
Molecular formula: C3HBr2F3O
Molecular weight: 269.84

Names & synonyms

1,1-Dibromo-3,3,3-trifluoroacetone431-67-4DTXSID003386581,1-Dibromo-3,3,3-tetrafluoromethyl-2-propanoneRefChem:71014DTXCID90289741638-897-1HEPPAPZASXFWTB-UHFFFAOYSA-N3,3-dibromo-1,1,1-trifluoropropan-2-one3,3-Dibromo-1,1,1-trifluoroacetoneMFCD00041362C3HBr2F3O

Show more names

Dibromotrifluoroacetone1,1-Dibromo-3,3,3-trifL1,1-Dibromo-3,3,3-trifluoroacetone97%3,3-Dibromo-1,1,1-trifluoroacetone 97%1,1-Dibromo-3,3,3-trifluoroacetone 97%1,1-Dibromo-3,3,3-trifluoropropan-2-one

3,3-Dibromo-1,1,1-trifluoro-2-propanone3,3-dibromo-1,1,1-trifluoro-propan-2-one2-Propanone, 3,3-dibromo-1,1,1-trifluoro-dibromotrifluoroaceton1,1,1-trifluoro-3,3-dibromoacetone3,3-dibromotrifluoroacetoneSCHEMBL216366l,l-dibromo-3,3,3-trifluoroacetone

Database identifiers

CAS: 431-67-4
PubChem CID: 550523
DTXSID: DTXSID00338658
EC Number: 638-897-1
Nikkaji: J488.368C

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 119

Physicochemical properties

Boiling point: 111 °C · 111 °C
Density: 1.98 · 1.98
refractive index: 1.4305 · 1.4305
Flash point: 111 · 111-113°C
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: Chloroform
form: Light-Orange Liquid
color: Colorless to Red to Green
Water Solubility: Soluble in Chloroform. Not miscible or difficult to mix in water.
BRN: 636645 · 636645
InChI: InChI=1S/C3HBr2F3O/c4-2(5)1(9)3(6,7)8/h2H
InChIKey: HEPPAPZASXFWTB-UHFFFAOYSA-N
SMILES: C(F)(F)(F)C(=O)C(Br)Br
CAS DataBase Reference: 431 · 431-67-4(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Hazard Codes: T,Xi
Risk Statements: 20 · 20/21/22-34
Safety Statements: 23 · 23-26-36/37/39-45
RIDADR: 2922 · 2922
Hazard Note: Toxic
HazardClass: 8 · 8
PackingGroup: III
HS Code: 2914790090 · 2914790090
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H290 (18.2%): May be corrosive to metals [Warning Corrosive to Metals]；H302 (18.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (18.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (18.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (18.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P234, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P390, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 11 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesMet. Corr. 1 (18.2%)；Acute Tox. 4 (18.2%)；Acute Tox. 4 (18.2%)；Skin Corr. 1B (100%)；Eye Dam. 1 (18.2%)；Acute Tox. 4 (18.2%)

Safety data

ridadr: 2922
hs_code: 2914790090
risk_code: 20/21/22-34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: T,Xi
hazard_note: Toxic
safety_code: 23-26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard statements: H314-H318
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses1,1-Dibromo-3,3,3-trifluoroacetone readily forms trifluoropyruvaldehyde hydrate in the presence of aqueous NaOAc, which is a useful intermediate, e.g. in the synthesis of a fused pyrazine derivative.

Uses1,1-Dibromo-3,3,3-trifluoroaceton can be used in synthesis of 3,4-disubstituted pyrazole analogues as anti-tumor CDK inhibitors.