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기본 정보
- CAS
52490-15-0- 표준 SMILES
CCCCc1oc2ccccc2c1C(=O)c1ccc(O)cc1- InChIKey
ZHGKQUXXASLVQQ-UHFFFAOYSA-N- 분자식
- C19H18O3
- 평균 분자량
- 294.3 g/mol
- 단동위원소 질량
- 294.12559443
이름 및 식별자
- 우선 이름
- (2-Butylbenzofuran-3-yl) (4-hydroxyphenyl) ketone
- IUPAC
- (2-butyl-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone
- 영어명
- 2-Butyl-3-(4-hydroxybenzoyl)benzofuran
- 분자식
- C19H18O3
- 분자량
- 294.34
이름 및 동의어
(2-Butylbenzofuran-3-yl) (4-hydroxyphenyl) ketoneRefChem:39555852490-15-02-Butyl-3-(4-hydroxybenzoyl)benzofuran(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)methanoneAmiodarone EP Impurity E4-(2-butyl-1-benzofuran-3-carbonyl)phenolMFCD00040947Methanone, (2-butyl-3-benzofuranyl)(4-hydroxyphenyl)-(2-Butyl-1-benzofuran-3-yl)(4-hydroxyphenyl)methanoneL-3372(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone
이름 더 보기
NSC 85438AMIODARONE EP IMP E-3-(4-hydroxybenzoyLAMiodarone Related CoMpound EAmiodarone USP Related Compound E(2-Butylbenzofuran-3-yl)(4-hydroxypAmiodarone Hydrochloride Impurity E2-Buty1-3-(4-hydroxybenzoy1)benzofuranAmiodarone Hydrochloride EP Impurity E
Amiodarone Impurity E(2-butyl-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone7PK1H9HDSTNSC85438NSC-85438(2-Butyl-1-benzofuran-3-yl)(4-hydroxyphenyl)-methanone2-Butyl-3-(4-hydroxybenzoyl)-benzofuranUNII-7PK1H9HDST
데이터베이스 식별자
- CAS
52490-15-0- PubChem CID
- 96670
- DTXSID
DTXSID40200486- ChEMBL
CHEMBL1523279- ChEBI
CHEBI:79569- UNII
- 7PK1H9HDST
- EC Number
- 257-959-5
- Nikkaji
- J295.676D
물성
구조 계산 물성보충 중
- XLogP
- 5.2
- 극성 표면적
- 50.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 373
물리화학적 성질
- 녹는점
- 119 °C · 119 °C
- 끓는 점
- 490.6 · 490.6±40.0 °C(Predicted)
- 밀도
- 1.183 · 1.183
- 저장 조건
- Refrigerator
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 7.69 · 7.69±0.15(Predicted)
- 색상
- 흰색에서 황백색까지
- 주요 응용
- 소분자 약용
- InChI
- InChI=1S/C19H18O3/c1-2-3-7-17-18(15-6-4-5-8-16(15)22-17)19(21)13-9-11-14(20)12-10-13/h4-6,8-12,20H,2-3,7H2,1H3
- InChIKey
- ZHGKQUXXASLVQQ-UHFFFAOYSA-N
- SMILES
- C(C1C2=CC=CC=C2OC=1CCCC)(C1=CC=C(O)C=C1)=O
화학적 성질
Off-White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 1.5% (1 of 66) of reports.
H411 (95.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 66 reports by companies from 5 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1 of 66 reports by companies.；There are 4 notifications provided by 65 of 66 reports by companies with hazard statement code(s).；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.
유해성 정보
Regulatory InformationStatus: Active Update: 05-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/17241
Hazard Classes and CategoriesAquatic Chronic 2 (95.5%)
규제 정보
Regulatory InformationStatus: Active Update: 05-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/17241
안전 데이터
- wgk
- 3
- HS 번호
- 2932996560
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Inhibitor of enzyme
공급사100 곳
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