1-Phenyl-2-propen-1-on

1-Phenyl-2-propen-1-one

HCID 13028CAS 768-03-6

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: C=CC(=O)c1ccccc1
InChIKey: KUIZKZHDMPERHR-UHFFFAOYSA-N
Summenformel: C9H8O
Durchschnittliche Molmasse: 132,16 g/mol
Monoisotopische Masse: 132,05751488

Überblick

active-site directed irreversible hydroxynitrile lyase inhibitor

Namen und Bezeichner

Bevorzugter Name: 1-Phenyl-2-propen-1-one
IUPAC: 1-phenylprop-2-en-1-one
Lokaler Name: 1-Phenyl-2-propen-1-on
Englischer Name: 1-Phenyl-2-propen-1-one
Summenformel: C9H8O
Molmasse: 132.16

Namen und Synonyme

768-03-61-Phenyl-2-propen-1-one3-Oxo-3-phenylpropenePhenyl vinyl ketoneVinyl phenyl ketonePhenylvinylketone2-Propen-1-one, 1-phenyl-O4QWF7V5AA1-phenylpropenoneNSC-174109DTXSID30227607RefChem:504683

Weitere Namen anzeigen

1-phenyl-2-propen-ketone,phenylvinyl1-Phenyl-2-propen-1-Fluoxetine Impurity 8Phenylhexol impurity 7

DTXCID40150098212-190-41-phenylprop-2-en-1-oneAcrylophenone2-PropenophenonePhenylvinyl ketoneEthylene, benzoyl-Acetophenone, 2-methylene-

Datenbank-Bezeichner

CAS: 768-03-6
PubChem CID: 13028
DTXSID: DTXSID30227607
ChEMBL: CHEMBL3099615
UNII: O4QWF7V5AA
EC Number: 212-190-4
Nikkaji: J36.799K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 132

Experimentelle und physikochemische Eigenschaften

LogP1.88

Physikochemische Eigenschaften

Siedepunkt: 204.08 °C · 204.08°C (rough estimate)
Dichte: 1.027 · 1.0270 (rough estimate)
Brechungsindex: 1.5181 · 1.5181 (estimate)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: Oil
Farbe: Clear Colorless to Pale Yellow
Stabilität: Light and Temperature Sensitive
InChI: InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h2-7H,1H2
InChIKey: KUIZKZHDMPERHR-UHFFFAOYSA-N
SMILES: C(C1=CC=CC=C1)(=O)C=C
NIST chemische Informationen: 2 · 2-Propen-1-one, 1-phenyl-(768-03-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesEye Irrit. 2 (100%)

Sicherheitsdaten

hs_code: 2914390090

Chemie und Industrie

Anwendungen

Verwenden1-Phenyl-2-propen-1-one is a chemical reagent used in the synthesis of pharmaceutical agents. Used in the preparation of functionalized aminoindolizines as well as pyrano[3,2-x]coumarins.