1-(4'-설포페닐)-3-카르복시-5-피라졸론

1-(4'-설포페닐)-3-카르복시-5-피라졸론 · pyt · 1-(4-SULFOPHENYL)-3-CARBOXY-5-PYRAZOLONE · MPS1 · SPCP · 1-(4-Sulfophenyl)-5-pyrazolone-3-carboxylic acid · ESK · Epha1

https://huagongshe.com/ko/chemical/67045

식별자 및 물리적 특성

CAS No.	118-47-8
분자식	C10H8N2O6S
평균 분자량	284.25 g/mol
단동위원소 질량	284.01030715 g/mol
SMILES	O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1
InChIKey	TYCNXOAPQGVAQU-UHFFFAOYSA-N
PubChem CID	67045
ChEMBL	CHEMBL214303
EC No.	204-254-5
DTXSID	DTXSID5041273
현지명	1-(4'-설포페닐)-3-카르복시-5-피라졸론

화학 및 물리적 성질

XLogP	-0.3
극성 표면적	133
수소 결합 공여자 수	2
수소 결합 수용자 수	7
회전 가능 결합 수	3
무거운 원자 수	19
형식 전하	0
복잡도	527
Collision Cross Section	162.5 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID2044684]
끓는 점	536.5℃[at 101 325 Pa]
밀도	1.75±0.1 g/cm3(Predicted)
저장 조건	-20°C
pKa(산도 계수)	-2.65±0.20(Predicted)
물리적 상태	buffered aqueous glycerol solution
용해도	272.6mg/L
Specific Activity	16-22nmol/min·mg
InChIKey	TYCNXOAPQGVAQU-UHFFFAOYSA-N
LogP(분배 계수)	-1.83
EPA	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	This chemical does not meet GHS hazard criteria for 6.5% (10 of 154) of reports.WarningH319 (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.
규제 정보	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 Categories	Eye Irrit. 2 (26%)
TSCA 등재 상태	TSCA listed
기존화학 물질	KE-10734

용도

1-(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.