기본 정보
- CAS
118-47-8- 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
- 단동위원소 질량
- 284.01030715
이름 및 식별자
- 우선 이름
- Pyrazolone T
- IUPAC
- 5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
- 현지명
- 1-(4'-설포페닐)-3-카르복시-5-피라졸론
- 영어명
- 1-(4'-Sulfophenyl)-3-carboxy-5-pyrazolone
- 분자식
- C10H8N2O6S
- 분자량
- 284.25
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)-DTXSID50412735-Oxo-1-(4-sulphophenyl)-2-pyrazoline-3-carboxylic acidEINECS 204-254-5NSC 50665BRN 06893052A9HS5E9L7DTXCID3021273
이름 더 보기
1-(4'-설포페닐)-3-카르복시-5-피라졸론pyt1-(4-SULFOPHENYL)-3-CARBOXY-5-PYRAZOLONEMPS1SPCP1-(4-Sulfophenyl)-5-pyrazolone-3-carboxylic acidESKEpha1MPS1L1FLJ38280MFCD000207
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
데이터베이스 식별자
- CAS
118-47-8、21951-33-7- PubChem CID
- 67045
- DTXSID
DTXSID5041273- ChEMBL
CHEMBL214303- EC Number
- 204-254-5
- Nikkaji
- J183.797D
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]
물리화학적 성질
- 끓는 점
- 536.5 ℃[at · 536.5℃[at 101 325 Pa]
- 밀도
- 1.75 · 1.75±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C
- 산도 계수 (pKa)
- -2.65 · -2.65±0.20(Predicted)
- 물리적 상태
- buffered aqueous glycerol solution
- 수용성
- 272.6 mg/L · 272.6mg/L
- Specific Activity
- 16 · 16-22nmol/min·mg
- InChIKey
- TYCNXOAPQGVAQU-UHFFFAOYSA-N
- LogP
- -1.83 · -1.83
- EPA
- 1 H-Pyrazole-3-carboxylic · 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)- (118-47-8)
화학적 성질
Light yellow crystalline powder
안전 및 규제
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)-
REACH registered substance: 5-oxo-1-(4-sulphophenyl)-2-pyrazoline-3-carboxylic acid (EC: 204-254-5)
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%)
안전 데이터
- tsca
- TSCA listed
- 기존화학 물질
- KE-10734
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
응용 분야
용도1-(4'-Sulfophenyl)-3-carboxy-5-pyrazolone is mainly used as an intermediate component in dyestuffs, pigments and pharmaceuticals for laboratory research and development and chemical production processes.
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