1-(4-Bromophenyl)-4,4,4-trifluorobutane-1,3-dione

HCID 2771477

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Grundinformationen

CAS: 18931-61-8
Standard-SMILES: O=C(CC(=O)C(F)(F)F)c1ccc(Br)cc1
InChIKey: ITVIRNOCIDFYRZ-UHFFFAOYSA-N
Summenformel: C10H6BrF3O2
Durchschnittliche Molmasse: 295,05 g/mol
Monoisotopische Masse: 293,95033

Namen und Bezeichner

Bevorzugter Name: 1-(4-Bromophenyl)-4,4,4-trifluorobutane-1,3-dione
IUPAC: 1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione
Englischer Name: 1-(4-Bromo-phenyl)-4,4,4-trifluoro-butane-1,3-dione
Summenformel: C10H6BrF3O2
Molmasse: 295.05

Namen und Synonyme

1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione18931-61-8DTXSID20377948RefChem:425047DTXCID80328976675-385-71,3-Butanedione, 1-(4-bromophenyl)-4,4,4-trifluoro-1-(4-bromophenyl)-4,4,4-trifluoro-1,3-butanedione1-(4-Bromo-phenyl)-4,4,4-trifluoro-butane-1,3-dioneMFCD00510742C10H6BrF3O21-(4-bromophenyl)-4,4,4-trifluoro-butane-1,3-dione

Weitere Namen anzeigen

AKOS B007343AKOS MSC-0335ART-CHEM-BB B0073431-(4-Bromo-phenyl)-4,4,4-trifluoro-butane-1,3-1-(4-bromophenyl)-4,4,4-trifluorobutyl-1,3-dione4,4,4-Trifluoro-1-(4-bromophenyl)-1,3-butanedione1-(4-Bromophenyl)-4,4,4-trifluorobutane-1,3-dione - [B93244]

p-bromobenzoyltrifluoroacetoneSCHEMBL5834551,3-Butanedione,1-(4-bromophenyl)-4,4,4-trifluoro-ALBB-026419SBB020539STK312184AKOS000210505AB90878

Datenbank-Bezeichner

CAS: 18931-61-8
PubChem CID: 2771477
DTXSID: DTXSID20377948
EC Number: 675-385-7
Nikkaji: J1.415.449C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 280

Physikochemische Eigenschaften

Schmelzpunkt: 53 · 53-55°C
Siedepunkt: 311.7 · 311.7±42.0 °C(Predicted)
Dichte: 1.606 · 1.606±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 5.35 · 5.35±0.25(Predicted)
Aggregatzustand: solid
InChI: InChI=1S/C10H6BrF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
InChIKey: ITVIRNOCIDFYRZ-UHFFFAOYSA-N
SMILES: C(C1=CC=C(Br)C=C1)(=O)CC(=O)C(F)(F)F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 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.