기본 정보
- CAS
60958-41-0- 표준 SMILES
COc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(C)cc1N=NC1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C- InChIKey
ZLLJOZOHXNAJLK-UHFFFAOYSA-N- 분자식
- C20H22N4O11S3
- 평균 분자량
- 590.6 g/mol
- 단동위원소 질량
- 590.04472105
이름 및 식별자
- 우선 이름
- Benzenesulfonic acid, 4-[4,5-dihydro-4-[2-[2-methoxy-5-methyl-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-
- IUPAC
- 4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
- 영어명
- p-[4,5-dihydro-4-[[2-methoxy-5-methyl-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid
- 분자식
- C20H22N4O11S3
- 분자량
- 590.6
이름 및 동의어
DTXSID50866835p-(4,5-Dihydro-4-((2-methoxy-5-methyl-4-((2-(sulphooxy)ethyl)sulphonyl)phenyl)azo)-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acidBenzenesulfonic acid, 4-(4,5-dihydro-4-(2-(2-methoxy-5-methyl-4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl)-3-methyl-5-oxo-1H-pyrazol-1-yl)-Benzenesulfonic acid, 4-[4,5-dihydro-4-[2-[2-methoxy-5-methyl-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-P-[4,5-dihydro-4-[[2-methoxy-5-methyl-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acidRefChem:564497DTXCID6081507160958-41-0EINECS 262-538-4p-4,5-Dihydro-4-2-methoxy-5-methyl-4-2-(sulphooxy)ethylsulphonylphenylazo-3-methyl-5-oxo-1H-Pyrazol-1-ylbenzenesulphonic a cid4-[4,5-Dihydro-4-[2-[2-methoxy-5-methyl-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonic acidBenzenesulfonic acid, 4-(4,5-dihydro-4-((2-methoxy-5-methyl-4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)azo)-3-methyl-5-oxo-1H-pyrazol-1-yl)-
물성
구조 계산 물성
- XLogP
- 0.6
- 극성 표면적
- 244 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 1,240
물리화학적 성질
- 끓는 점
- 863.37 ℃[at · 863.37℃[at 101 325 Pa]
- 밀도
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- 증기압
- 0 Pa · 0Pa at 25℃
- 산도 계수 (pKa)
- -3.87 · -3.87±0.18(Predicted)
- 수용성
- 7.214 mg/L · 7.214mg/L at 25℃
- LogP
- -2.73 at · -2.73 at 25℃
- EPA
- 4 · Benzenesulfonic acid, 4-[4,5-dihydro-4-[[2-methoxy-5-methyl-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]- (60958-41-0)
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 100% (8 of 8) of all reports.
Not Classified
Aggregated GHS information provided per 8 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationREACH registered substance: p-[4,5-dihydro-4-[[2-methoxy-5-methyl-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid (EC: 262-538-4)
Hazard Classes and CategoriesNot Classified
안전 데이터
- tsca
- TSCA listed
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzenesulfonic acid, 4-[4,5-dihydro-4-[2-[2-methoxy-5-methyl-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-: ACTIVE
공급사2 곳
成都诺维尔生物医药有限公司028-85255396 18302801538 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…