1-(4-Chlorophenyl)butane-1,3-dione

HCID 238083CAS 6302-55-2

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Grundinformationen

Standard-SMILES: CC(=O)CC(=O)c1ccc(Cl)cc1
InChIKey: TVWDRSJRFMTIPQ-UHFFFAOYSA-N
Summenformel: C10H9ClO2
Durchschnittliche Molmasse: 196,63 g/mol
Monoisotopische Masse: 196,0291072

Namen und Bezeichner

Bevorzugter Name: 1-(4-Chlorophenyl)butane-1,3-dione
IUPAC: 1-(4-chlorophenyl)butane-1,3-dione
Englischer Name: 1-(4-Chlorophenyl)1,3-butanedione
Summenformel: C10H9ClO2
Molmasse: 196.63

Namen und Synonyme

1-(4-chlorophenyl)butane-1,3-dioneDTXSID20285554RefChem:425332DTXCID40236705890-228-46302-55-21-(4-Chlorophenyl)1,3-butanedione1-(4-chlorophenyl)-1,3-butanedioneMFCD004631371,3-Butanedione, 1-(4-chlorophenyl)-p-Chlorbenzoylaceton1-(4-Chloro-phenyl)-butane-1,3-dione

Weitere Namen anzeigen

JR-8839, 1-(4-Chlorophenyl)butane-1,3-dione, 97%1-(4-Chlorophenyl)butane-1,3-dione, 4'-Chloro-3-oxobutyrophenone

p-chloro-benzoylacetoneSCHEMBL9085784-ChlorobenzoylacetoneTVWDRSJRFMTIPQ-UHSCHEMBL3265780TVWDRSJRFMTIPQ-UHFFFAOYSA-NGAA30255NSC42232

Datenbank-Bezeichner

CAS: 6302-55-2
PubChem CID: 238083
DTXSID: DTXSID20285554
EC Number: 890-228-4
Nikkaji: J2.251.927A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 205

Physikochemische Eigenschaften

Schmelzpunkt: 73 · 73-74 °C
Siedepunkt: 312 · 312.0±17.0 °C(Predicted)
Dichte: 1.205 · 1.205±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: solid
pka: 8.41 · 8.41±0.10(Predicted)
InChI: 1S/C10H9ClO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
InChIKey: TVWDRSJRFMTIPQ-UHFFFAOYSA-N
SMILES: O=C(C(C=C1)=CC=C1Cl)CC(C)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.；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.