4-(4-chlorophenyl)-1-(1H-imidazol-1-yl)-2-butanol

HCID 10955994

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Grundinformationen

CAS: 67085-11-4
Standard-SMILES: OC(CCc1ccc(Cl)cc1)Cn1ccnc1
InChIKey: YAHZVMVZBIMHGM-UHFFFAOYSA-N
Summenformel: C13H15ClN2O
Durchschnittliche Molmasse: 250,72 g/mol
Monoisotopische Masse: 250,0872908

Namen und Bezeichner

Bevorzugter Name: 4-(4-chlorophenyl)-1-(1H-imidazol-1-yl)-2-butanol
IUPAC: 4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-ol
Englischer Name: 1-[4-(4-Chlorophenyl)-2-hydroxylbutyl]imidazole
Summenformel: C13H15ClN2O
Molmasse: 250.72

Namen und Synonyme

4-(4-chlorophenyl)-1-(1H-imidazol-1-yl)butan-2-olR5Z9NHV93FDTXSID804497564-(4-chlorophenyl)-1-(1H-imidazol-1-yl)-2-butanolRefChem:514073DTXCID1040057767085-11-41-[4-(4-Chlorophenyl)-2-hydroxylbutyl]imidazoleMFCD097511544-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-olCHEMBL5385781-(4-(4-chlorophenyl)-2-hydroxylbutyl)imidazole

Weitere Namen anzeigen

BUTOCOZOL IMPURITY 2Butoconazol Impurity 2Butoconazole Impurity 2Butoconazole Nitrate INT IIButoconazole 2-Hydroxy Impurity1-[4-(4-Chlorophenyl)-2-hydroxylbutyl]4-(4-Chlorophenyl)-1-(1-imidazolyl)-2-butanol

1-[4-(4-chlorophenyl)-2-hydroxy-n-butyl)-imidazole1-[4-(4-chlorophenyl)-2-hydroxy-n-butyl]-imidazolea-[2-(4-Chlorophenyl)ethyl]-1H-imidazole-1-ethanol4-(4-chlorophenyl)-1-imidazol-1-yl-butan-2-ol4-(4-chlorophenyl)-1-(1H-imidazol-1-yl)-2-butanol hydrochloride4-(4-chlorophenyl)-1-(1H-imidazol-1-yl)butan-2-ol hydrochlorideSCHEMBL409343CHEMBL581735

Datenbank-Bezeichner

CAS: 67085-11-4
PubChem CID: 10955994
DTXSID: DTXSID80449756
ChEMBL: CHEMBL538578、CHEMBL581735
UNII: R5Z9NHV93F
EC Number: 614-017-1、925-590-5

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 38,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 5
Schwere Atome: 17
Formalladung: 0
Komplexität: 219

Physikochemische Eigenschaften

Schmelzpunkt: 106 · 106-109 °C(Solv: ethyl acetate (141-78-6))
Siedepunkt: 472.2 · 472.2±40.0 °C(Predicted)
Dichte: 1.21 · 1.21±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO, Methanol (Slightly)
Aggregatzustand: Solid
pka: 13.69 · 13.69±0.20(Predicted)
Farbe: White to Off-White

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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. 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.

Not Classified；Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 16-01-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18830

Hazard Classes and Categories · 2 Einträge

Acute Tox. 4 (100%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)

Not Classified

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 16-01-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18830

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwendenα-[2-(4-Chlorophenyl)ethyl]-1H-imidazole-1-ethanol is used as a reactant in the preparation of imidazol phenylbutane derivatives as heme oxygenase inhibitors. α-[2-(4-Chlorophenyl)ethyl]-1H-imidazole-1-ethanol is also an impurity of Butoconazole (B690273), which is an antifungal.