기본 정보
- CAS
90552-32-2- 표준 SMILES
O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1- InChIKey
TYCNXOAPQGVAQU-UHFFFAOYSA-N- 분자식
- C10H8N2O6S
- 평균 분자량
- 284.25 g/mol
이름 및 식별자
- 우선 이름
- Pyrazolone T
- IUPAC
- 5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
- 현지명
- 1H-피라졸-3-카르복실산,4,5-디히드로-5-옥소-1-(4-술포페닐)-,디아조화된2'-(4-아미노페닐)-6-메틸[2,6'-비벤조티아졸과결합됨]-7-술폰산,디아조화된2"-(4-아미노페닐)-6-메틸[2,6':2',6"-테르벤조티아졸]-7-술폰산
- 영어명
- 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, coupled with diazotized 2'-(4-aminophenyl)-6-methyl[2,6'-bibenzothiazole]-7-sulfonic acid, diazotized 2''-(4-aminophenyl)-6-methyl[2,6':2',6''-terbenzothiazole]-7-sulfonic
- 분자식
- C10H8N2O6S
- 분자량
- 284.24532
이름 및 동의어
118-47-8Pyrazolone T1-(4'-SULFOPHENYL)-3-CARBOXY-5-PYRAZOLONE5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-DTXSID5041273EINECS 204-254-5NSC 50665BRN 06893052A9HS5E9L75-Oxo-1-(4-sulphophenyl)-2-pyrazoline-3-carboxylic acidDTXCID3021273
이름 더 보기
1H-피라졸-3-카르복실산,4,5-디히드로-5-옥소-1-(4-술포페닐)-,디아조화된2'-(4-아미노페닐)-6-메틸[2,6'-비벤조티아졸과결합됨]-7-술폰산,디아조화된2"-(4-아미노페닐)-6-메틸[2,6':2',6"-테르벤조티아졸]-7-술폰산1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, coupled with diazotized 2'-(4-aminophenyl)-6-methyl[2,6'-bibenzothiazole]-7-sulfonic acid, diazotized 2''-(4-aminophenyl)-6-methyl[2,6':2',6''-terbenzothiazole]-7-sulfonic
NSC-50665NSC-51118RefChem:870517DTXCID30365752-Pyrazoline-3-carboxylic acid, 5-oxo-1-(p-sulfophenyl)-(6CI,7CI,8CI)204-254-51H-Pyrazole-3-carboxylic acid, 5-hydroxy-1-(4-sulfophenyl)-21951-33-7
물성
구조 계산 물성
- XLogP
- -0.3
- 극성 표면적
- 133 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 527
실험 및 물리화학적 성질
Collision Cross Section162.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2044684]
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 6.5% (10 of 154) of reports.
Warning
H319 (26%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 154 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-
Status: Active Update: 09-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/17326
1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesEye Irrit. 2 (26%)
화학 및 산업
용도 및 제조
General Manufacturing Information
1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-: ACTIVE
1H-Pyrazole-3-carboxylic acid, 5-hydroxy-1-(4-sulfophenyl)-: INACTIVE
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