기본 정보
- CAS
83784-13-8- 표준 SMILES
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1cc([N+](=O)[O-])cc(Cl)c1O- InChIKey
XFQOAYVRNONXOR-UHFFFAOYSA-N- 분자식
- C16H12ClN5O7S
- 평균 분자량
- 453.8 g/mol
- 단동위원소 질량
- 453.0145966
이름 및 식별자
- 우선 이름
- 4-(4-(2-(3-Chloro-2-hydroxy-5-nitrophenyl)diazenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid
- IUPAC
- 4-[4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
- 영어명
- 4-[4-[(3-chloro-2-hydroxy-5-nitrophenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid
- 분자식
- C16H12ClN5O7S
- 분자량
- 453.82
이름 및 동의어
83784-13-84-[4-[2-(3-Chloro-2-hydroxy-5-nitrophenyl)diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonic acid4-(4-(2-(3-Chloro-2-hydroxy-5-nitrophenyl)diazenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acidRefChem:287794EINECS 280-844-64-(4-((3-Chloro-2-hydroxy-5-nitrophenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acidBenzenesulfonic acid, 4-(4-((3-chloro-2-hydroxy-5-nitrophenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-XFQOAYVRNONXOR-UHFFFAOYSA-NDTXSID501106723NS000909034-[4-[(3-chloro-2-hydroxy-5-nitrophenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid4-[[4-[(3-Chloro-2-hydroxy-5-nitrophenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol]-1-yl]benzenesulfonic acid
이름 더 보기
Benzenesulfonic acid, 4-[4-[(3-chloro-2-hydroxy- 5-nitrophenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H -pyrazol-1-yl]-
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 186 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 847
물리화학적 성질
- 밀도
- 1.777 · 1.777±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- -0.547 · -0.547±0.50(predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
유해성 정보
Regulatory InformationChemical: Benzenesulfonic acid, 4-[4-[(3-chloro-2-hydroxy-5-nitrophenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-
관련 반응
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