1-[4-(4-클로로페닐)-2-히드록실부틸]이미다졸

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

HCID 10955994

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 67085-11-4
표준 SMILES: OC(CCc1ccc(Cl)cc1)Cn1ccnc1
InChIKey: YAHZVMVZBIMHGM-UHFFFAOYSA-N
분자식: C13H15ClN2O
평균 분자량: 250.72 g/mol
단동위원소 질량: 250.0872908

이름 및 식별자

우선 이름: 4-(4-chlorophenyl)-1-(1H-imidazol-1-yl)-2-butanol
IUPAC: 4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-ol
현지명: 1-[4-(4-클로로페닐)-2-히드록실부틸]이미다졸
영어명: 1-[4-(4-Chlorophenyl)-2-hydroxylbutyl]imidazole
분자식: C13H15ClN2O
분자량: 250.72

이름 및 동의어

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

이름 더 보기

1-[4-(4-클로로페닐)-2-히드록실부틸]이미다졸BUTOCOZOL 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 38.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 5
무거운 원자 수: 17
형식 전하: 0
복잡도: 219

물리화학적 성질

녹는점: 106 · 106-109 °C(Solv: ethyl acetate (141-78-6))
끓는 점: 472.2 · 472.2±40.0 °C(Predicted)
밀도: 1.21 · 1.21±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), DMSO, 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 13.69 · 13.69±0.20(Predicted)
색상: 흰색에서 황백색까지

안전 및 규제

GHS 분류

GHS Classification · 6건

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.

유해성 정보

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

Hazard Classes and Categories · 2건

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

Not Classified

규제 정보

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

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야 · 1건

용도α-[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.