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

HCID 550523

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Grundinformationen

CAS: 431-67-4
Standard-SMILES: O=C(C(Br)Br)C(F)(F)F
InChIKey: HEPPAPZASXFWTB-UHFFFAOYSA-N
Summenformel: C3HBr2F3O
Durchschnittliche Molmasse: 269,84 g/mol
Monoisotopische Masse: 267,83462

Namen und Bezeichner

Bevorzugter Name: 1,1-Dibromo-3,3,3-trifluoroacetone
IUPAC: 3,3-dibromo-1,1,1-trifluoropropan-2-one
Englischer Name: 1,1-Dibromo-3,3,3-trifluoroacetone
Summenformel: C3HBr2F3O
Molmasse: 269.84

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 119

Physikochemische Eigenschaften

Siedepunkt: 111 °C · 111 °C
Dichte: 1.98 · 1.98
Brechungsindex: 1.4305 · 1.4305
Flammpunkt: 111 · 111-113°C
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: Chloroform
Aggregatzustand: Light-Orange Liquid
Farbe: Colorless to Red to Green
Wasserlöslichkeit: 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 Datenbank: 431 · 431-67-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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%)

Sicherheitsdaten

ridadr: 2922
hs_code: 2914790090
risk_code: 20/21/22-34
hazard_code: T,Xi
hazard_note: Toxic
safety_code: 23-26-36/37/39-45
hazard_class: 8
packing_group: III

Chemie und Industrie

Anwendungen

Verwenden1,1-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.