4'-(Imidazol-1-yl)methylphenylketon

1-(4-(1H-Imidazol-1-yl)phenyl)ethanone

HCID 82316CAS 10041-06-2

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Grundinformationen

Standard-SMILES: CC(=O)c1ccc(-n2ccnc2)cc1
InChIKey: GAIQQJIMVVUTQN-UHFFFAOYSA-N
Summenformel: C11H10N2O
Durchschnittliche Molmasse: 186,21 g/mol
Monoisotopische Masse: 186,07931294

Namen und Bezeichner

Bevorzugter Name: 1-(4-(1H-Imidazol-1-yl)phenyl)ethanone
IUPAC: 1-(4-imidazol-1-ylphenyl)ethanone
Lokaler Name: 4'-(Imidazol-1-yl)methylphenylketon
Englischer Name: 4'-(IMIDAZOL-1-YL)ACETOPHENONE
Summenformel: C11H10N2O
Molmasse: 186.21

Namen und Synonyme

10041-06-21-(4-(1H-Imidazol-1-yl)phenyl)ethanoneRo 22-3581Ethanone, 1-[4-(1H-imidazol-1-yl)phenyl]-KQU6ES7DSS1-[4-(1H-Imidazol-1-yl)phenyl]ethanoneEthanone, 1-(4-(1H-imidazol-1-yl)phenyl)-DTXSID50143259RefChem:883669DTXCID7065750233-123-54'-(Imidazol-1-yl)acetophenone

Weitere Namen anzeigen

ro22-3581AKOS BBS-00006485BUTTPARK 98\50-50LABOTEST-BB LT002331573-oxolanecarboxylic acid4'-(IMIDAZOL-1-YL)ACETOPHENO

4'-(1-imidazolyl)acetophenone4-(Imidazol-1-yl)acetophenone1-(4-imidazol-1-ylphenyl)ethanone1-(4-Acetylphenyl)imidazole1-[4-(1H-Imidazol-1-yl)phenyl]ethan-1-oneMFCD000052821-(4-Imidazol-1-yl-phenyl)-ethanoneTCMDC-125536

Datenbank-Bezeichner

CAS: 10041-06-2
PubChem CID: 82316
DTXSID: DTXSID50143259
ChEMBL: CHEMBL528463
UNII: KQU6ES7DSS
EC Number: 233-123-5
Nikkaji: J241.241A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 34,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 209

Experimentelle und physikochemische Eigenschaften

Solubility>27.9 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 108 · 108-110 °C(lit.)
Siedepunkt: 320.7 °C · 320.7°C (rough estimate)
Dichte: 1.1458 · 1.1458 (rough estimate)
Brechungsindex: 1.53 · 1.5300 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.99 · 4.99±0.10(Predicted)
Farbe: Light Yellow to Beige
BRN: 608955 · 608955
InChI: 1S/C11H10N2O/c1-9(14)10-2-4-11(5-3-10)13-7-6-12-8-13/h2-8H,1H3
InChIKey: GAIQQJIMVVUTQN-UHFFFAOYSA-N
SMILES: CC(=O)c1ccc(cc1)-n2ccnc2
CAS Datenbank: 10041 · 10041-06-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationEthanone, 1-4-(1H-imidazol-1-yl)phenyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)