CAS 79047-41-9 2-Butyl-4-chloro-5-(hydroxymethyl)imidazole (HCID 2735662)

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 79047-41-9
표준 SMILES: CCCCc1nc(Cl)c(CO)[nH]1
InChIKey: DXSZKDOOHOBZMT-UHFFFAOYSA-N
분자식: C8H13ClN2O
평균 분자량: 188.65 g/mol
단동위원소 질량: 188.07164072

개요

(2-Butyl-5-chloro-1H-imidazol-4-yl)methanol is a member of imidazoles.

이름 및 식별자

우선 이름: 2-Butyl-4-chloro-5-(hydroxymethyl)imidazole
IUPAC: (2-butyl-4-chloro-1H-imidazol-5-yl)methanol
현지명: (2-BUTYL-5-CHLORO-1H-IMIDAZOL-4-YL)메탄올
영어명: (2-BUTYL-5-CHLORO-1H-IMIDAZOL-4-YL)METHANOL
분자식: C8H13ClN2O
분자량: 188.65

이름 및 동의어

2-Butyl-4-chloro-5-(hydroxymethyl)imidazole2-Butyl-5-chloro-1H-imidazole-4-methanolRefChem:468113616-661-979047-41-9(2-butyl-4-chloro-1H-imidazol-5-yl)methanol(2-Butyl-5-Chloro-1H-Imidazol-4-Yl)Methanol2-Butyl-5-chloroimidazole-4-methanolLosartan Impurity 1MFCD019343972-Butyl-5-chloro-4-hydroxymethylimidazole2-butyl-4-chloro-1H-imidazole-5-methanol

이름 더 보기

(2-BUTYL-5-CHLORO-1H-IMIDAZOL-4-YL)메탄올ALSTint-A02Compound Fr12622RARECHEM AL BD 0887Losartan Impurity A (EP)Azilsartan ester impurity 23Losartan Potassium EP Impurity A2-butyl-4-chloro-5-hydroxyiMidazole

Losartan Impurity 1Losartan EP Impurity A2-butyl-4-chloro-5-hydroxymethylimidazoleSCHEMBL2251H-Imidazole-4-methanol, 2-butyl-5-chloro-orb2695016SCHEMBL3205670SCHEMBL3527836

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 48.9 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 12
형식 전하: 0
복잡도: 134

물리화학적 성질

녹는점: 147 · 147-151 °C(lit.)
끓는 점: 407.7 · 407.7±30.0 °C(Predicted)
밀도: 1.236 · 1.236
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 아세톤(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 11.26 · 11.26±0.10(Predicted)
색상: 흰색에서 황백색까지
InChI: 1S/C8H13ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h12H,2-5H2,1H3,(H,10,11)
InChIKey: DXSZKDOOHOBZMT-UHFFFAOYSA-N
SMILES: CCCCc1nc(Cl)c(CO)[nH]1

화학적 성질

White Crystalline Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2933299090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

상·하류 제품 정보

상류 원료

히드록시피루브알데히드 N-클로로숙신이미드 n-발레알데히드 암모니아(가스)1H-Imidazole-5-carboxylic acid, 2-butyl-, ethyl ester 2-부틸-5-히드록시메틸이미다졸 Methyl Pentanimidate 3-벤질옥시-α-(N-부티릴)-아미노프로피오니트릴 2-부틸-4-클로로-5-벤질옥시메틸-1H-이미다졸 (2-butyl-1H-imidazole-4,5-diyl)dimethanol 2-Butyl-4-chloro-5-formylimidazole 디클로로아이소시안산 나트륨

하류 제품

4’-[(2-butyl-4-chloro-5-hydroxymethyl)-1H-imidazol-1-yl)methyl]-[1,1’-Biphenyl]-2-carbonitrile

화합물 노트

불러오는 중…

(2-BUTYL-5-CHLORO-1H-IMIDAZOL-4-YL)메탄올