4'-Bromo-2,2,2-trifluoroacetophenone

HCID 603866

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Grundinformationen

CAS: 16184-89-7
Standard-SMILES: O=C(c1ccc(Br)cc1)C(F)(F)F
InChIKey: IHGSAQHSAGRWNI-UHFFFAOYSA-N
Summenformel: C8H4BrF3O
Durchschnittliche Molmasse: 253,02 g/mol
Monoisotopische Masse: 251,93976

Namen und Bezeichner

Bevorzugter Name: 4'-Bromo-2,2,2-trifluoroacetophenone
IUPAC: 1-(4-bromophenyl)-2,2,2-trifluoroethanone
Englischer Name: 4'-BROMO-2,2,2-TRIFLUOROACETOPHENONE
Summenformel: C8H4BrF3O
Molmasse: 253.02

Namen und Synonyme

16184-89-74'-Bromo-2,2,2-trifluoroacetophenoneDTXSID00345342RefChem:95927DTXCID50296416629-304-71-(4-Bromophenyl)-2,2,2-trifluoroethanone1-(4-bromophenyl)-2,2,2-trifluoroethan-1-oneEthanone, 1-(4-bromophenyl)-2,2,2-trifluoro-MFCD001918621-(4-Bromo-phenyl)-2,2,2-trifluoro-ethanone1-(4-bromophenyl)-2,2,2-trifluoro-ethanone

Weitere Namen anzeigen

4-bromo-α,α,α-trifluoroacetophen-Bromo-2,2,2-trifluoroacetophenone4-bromo-α,α,α-trifluoroacetophenone4'-Bromo-2,2,2-trifluoroacetophenone?New4'-Bromo-2,2,2-trifluoroacetophenone 99%4'-BROMO-2,2,2-TRIFLUOROACETOPHENONE, >=98%1-(4-broMophenyl)-2,2,2-trifluoro-1-ethanone

2,2,2-TRIFLUORO-4'-BROMOACETOPHENONE4-TrifluoroacetylbromobenzeneSCHEMBL172164 inverted exclamation mark -Bromo-2,2,2-trifluoroacetophenoneCS-M1418CL8645SBB1011964'-Bromo-2,2,2-trifluoracetophenone

Datenbank-Bezeichner

CAS: 16184-89-7
PubChem CID: 603866
DTXSID: DTXSID00345342
EC Number: 629-304-7
Nikkaji: J899.344K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 194

Physikochemische Eigenschaften

Schmelzpunkt: 26 · 26-30 °C(lit.)
Siedepunkt: 95 °C4 · 95 °C4 mm Hg(lit.)
Dichte: 1.662 g/mL · 1.662 g/mL at 25 °C(lit.)
Brechungsindex: 1.461 · 1.4610 (estimate)
Flammpunkt: 205 °F · 205 °F
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: low melting crystals
Farbe: Colourless
Wasserlöslichkeit: Slightly soluble in water.
BRN: 1956460 · 1956460
InChI: InChI=1S/C8H4BrF3O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4H
InChIKey: IHGSAQHSAGRWNI-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(Br)C=C1)C(F)(F)F
CAS Datenbank: 16184 · 16184-89-7

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29147000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-Bromo-2,2,2-trifluoroacetophenone may be used in the preparation of carbonyl-bridged bithiazole derivatives. Also used as a reagent to synthesize MK-5046, a selective Bombesin receptor subtype-3 agonist used to treat obesity.