CAS 67085-11-4 4-(4-chlorophenyl)-1-(1H-imidazol-1-yl)-2-butanol (HCID 10955994)

基本情報

CAS: 67085-11-4
標準SMILES: OC(CCc1ccc(Cl)cc1)Cn1ccnc1
InChIKey: YAHZVMVZBIMHGM-UHFFFAOYSA-N
分子式: C13H15ClN2O
平均分子量: 250.72 g/mol
単同位体質量: 250.0872908

名称と識別子

優先名称: 4-(4-chlorophenyl)-1-(1H-imidazol-1-yl)-2-butanol
IUPAC: 4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-ol
英語名: 1-[4-(4-Chlorophenyl)-2-hydroxylbutyl]imidazole
分子式: C13H15ClN2O
分子量: 250.72

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.3
極性表面積: 38.1 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 5
重原子数: 17
形式電荷: 0
複雑度: 219

物理化学的性質

融点: 106 · 106-109 °C(Solv: ethyl acetate (141-78-6))
沸点: 472.2 · 472.2±40.0 °C(Predicted)
比重(密度): 1.21 · 1.21±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、DMSO、メタノール（微量）
外見: 個体
酸解離定数(Pka): 13.69 · 13.69±0.20(Predicted)
色: ホワイトからオフホワイト

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

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

Hazard Classes and Categories · 2 件

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

Not Classified

法規制情報

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

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野 · 1 件

使用α-[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.