기본 정보
- CAS
119-17-5- 표준 SMILES
CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1- InChIKey
VEMGKBUHUTYHHA-UHFFFAOYSA-N- 분자식
- C10H10N2O4S
- 평균 분자량
- 254.26 g/mol
- 단동위원소 질량
- 254.03612798
이름 및 식별자
- 우선 이름
- 3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid
- IUPAC
- 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
- 현지명
- m-(4,5-디하이드로-3-메틸-5-옥소-1H-피라졸-1-일)벤젠술포닉산
- 영어명
- 1-(3-Sulfophenyl)-3-methyl-5-pyrazolone
- 분자식
- C10H10N2O4S
- 분자량
- 254.26
이름 및 동의어
119-17-53-(3-methyl-5-oxo-4,5-dihydro-1h-pyrazol-1-yl)benzenesulfonic acidBenzenesulfonic acid, 3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-DTXSID0044785NSC-153546761OLY7MKDTXCID8024785NSC-50668m-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acidRefChem:492137(3-METHYL-5-OXO-2-PYRAZOLIN-1-YL)BENZENESULFONIC ACID, M-1-(3'-Sulfophenyl)-3-methyl-5-pyrazolone
이름 더 보기
m-(4,5-디하이드로-3-메틸-5-옥소-1H-피라졸-1-일)벤젠술포닉산1-(3-설포페닐)-3-메틸-5-피라졸론1,3-SPMP3-PYRAZOLIC ACIDPyrazolic acid 3m-SMP (1 : 3 PMP)Phenylmethylpyrazole-3-acidMethylphenylpyrazolone-3-sulfonic acid1-(M-SULFOPHENYL)-3-METHYL-5-PYRAZOLONE3-METHYL-1-(3'-SULFOPHENYL)-5-PYRAZOLONE
BENZENESULFONIC ACID, 3-(5-HYDROXY-3-METHYL-1H-PYRAZOL-1-YL)-3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid1-(3-Sulfophenyl)-3-methyl-5-pyrazoloneNSC15354MFCD000438113-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acidNSC50668Benzenesulfonic acid, m-(3-methyl-5-oxo-2-pyrazolin-1-yl)-
물성
구조 계산 물성
- XLogP
- 0
- 극성 표면적
- 95.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 451
실험 및 물리화학적 성질
Collision Cross Section156.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0044785]
물리화학적 성질
- 녹는점
- 335 °C · 335 °C (lit.)
- 밀도
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- 증기압
- 0.001 Pa · 0.001Pa at 20℃
- 저장 조건
- 2 · 2-8°C
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- -0.73 · -0.73±0.30(Predicted)
- InChI
- 1S/C10H10N2O4S/c1-7-5-10(13)12(11-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6H,5H2,1H3,(H,14,15,16)
- InChIKey
- VEMGKBUHUTYHHA-UHFFFAOYSA-N
- SMILES
- CC1=NN(C(=O)C1)c2cccc(c2)S(O)(=O)=O
- LogP
- -2.05 at · -2.05 at 23℃
- EPA
- 3 · Benzenesulfonic acid, 3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)- (119-17-5)
화학적 성질
light yellow crystalline powder
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 74.5% (117 of 157) of all reports.
Warning
H317 (25.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 157 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationREACH registered substance: m-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acid (EC: 204-303-0)
Hazard Classes and CategoriesSkin Sens. 1 (25.5%)
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- risk_code
- 43
- hazard_code
- Xi
- safety_code
- 36/37
- 기존화학 물질
- 2015-3-6312
- Hazard Classifications
- Skin Sens. 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzenesulfonic acid, 3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-: ACTIVE
응용 분야
용도1-(3-Sulfophenyl)-3-methyl-5-pyrazolone [1-(3′-sulfophenyl)-3-methyl-5-pyrazolone] may be used to synthesize α-Pigment Yellow 191.
상·하류 제품 정보
하류 제품
공급사100 곳
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司
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