3-Oxo-3-phenylpropyne

HCID 77179CAS 3623-15-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: C#CC(=O)c1ccccc1
InChIKey: JITPLZPWKYUTDM-UHFFFAOYSA-N
Summenformel: C9H6O
Durchschnittliche Molmasse: 130,14 g/mol
Monoisotopische Masse: 130,04186481

Namen und Bezeichner

Bevorzugter Name: 3-Oxo-3-phenylpropyne
IUPAC: 1-phenylprop-2-yn-1-one
Englischer Name: 1-Phenyl-2-propyn-1-one
Summenformel: C9H6O
Molmasse: 130.14

Namen und Synonyme

3623-15-21-Phenyl-2-propyn-1-onePropiolophenoneBenzoylacetylenePropynophenonePropioloylbenzeneEthynyl phenyl ketoneEthyne, benzoyl-2-Propyn-1-one, 1-phenyl-Phenyl ethynyl ketone3-Oxo-3-phenylpropyneB1VA1ZWT28

Weitere Namen anzeigen

Propinoylbenzene1-Phenylpropynone2-PROPYN-1-ONE,1-PHENYL1-Oxo-2-propynylbenzene

NSC-140267DTXSID20189780RefChem:95212DTXCID80112271684-456-11-phenylprop-2-yn-1-oneMFCD066616461-Phenylpropyn-1-one

Datenbank-Bezeichner

CAS: 3623-15-2
PubChem CID: 77179
DTXSID: DTXSID20189780
ChEMBL: CHEMBL4541377
UNII: B1VA1ZWT28
EC Number: 684-456-1
Nikkaji: J108.733I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 166

Physikochemische Eigenschaften

Schmelzpunkt: 50 · 50-51 °C
Siedepunkt: 70 · 70-74 °C(Press: 2 Torr)
Dichte: 1.073 · 1.073±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: lumps
BRN: 606216 · 606216
InChI: 1S/C9H6O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7H
InChIKey: JITPLZPWKYUTDM-UHFFFAOYSA-N
SMILES: O=C(C#C)c1ccccc1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 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.