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기본 정보
- CAS
178402-36-3- 표준 SMILES
CC1(C)OC(=O)C(c2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1- InChIKey
NXERGIJHYVUXHM-UHFFFAOYSA-N- 분자식
- C19H17FO4S
- 평균 분자량
- 360.4 g/mol
- 단동위원소 질량
- 360.08315835
이름 및 식별자
- 우선 이름
- 5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
- IUPAC
- 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
- 영어명
- 3-(3-Fluorophenyl)-5,5-diMethyl-4-[4-(Methylsulfonyl)phenyl]-2(5H)-furanone
- 분자식
- C19H17FO4S
- 분자량
- 360.4
이름 및 동의어
5,5-DFUDFU-5,5RefChem:4920275,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone178402-36-33-(3-fluorophenyl)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-oneCHEMBL3212173-(3-Fluorophenyl)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-oneNXERGIJHYVUXHM-UHFFFAOYSA-NSCHEMBL439345SCHEMBL29748909
이름 더 보기
DFUCID 99068925,5-Dimethyl-3-(3 fluorophenyl)-4-(4 methylsulphonal) phenyl-2 (5H)-furanone2(5H)-Furanone, 3-(3-fluorophenyl)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-
DTXSID601143502BDBM50082344NCGC00487353-02DB-2616733-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one3-(3-Fluorophenyl)-4-[4-(methanesulfonyl)phenyl]-5,5-dimethylfuran-2(5H)-one5,5-Dimethyl-3-(3-fluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2-(5H)-furanone
물성
구조 계산 물성보충 중
- XLogP
- 3
- 극성 표면적
- 68.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 666
물리화학적 성질
- 끓는 점
- 567.9 · 567.9±50.0 °C(Predicted)
- 밀도
- 1.294 · 1.294±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 10 mg/mL, · DMSO: 용해성10mg/mL, 투명
- 물리적 상태
- 가루
- 색상
- 흰색에서 베이지색
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.；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
Hazard Classes and CategoriesAcute Tox. 3 (100%)
안전 데이터
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 25
- hazard_code
- T
- safety_code
- 45
- Hazard Classifications
- Acute Tox. 3 Oral
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
응용 분야
용도3-(3-Fluorophenyl)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone is a potential cyclooxygenase-1 inhibitor used to treat vascular disease.
공급사5 곳
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
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