기본 정보
- CAS
89-36-1- 표준 SMILES
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1- InChIKey
CWJQQASJVVAXKL-UHFFFAOYSA-N- 분자식
- C10H10N2O4S
- 평균 분자량
- 254.26 g/mol
- 단동위원소 질량
- 254.03612798
개요
4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid is an organosulfur compound and a sulfonic acid derivative.
이름 및 식별자
- 우선 이름
- 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzenesulphonic acid
- IUPAC
- 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
- 영어명
- 3-Methyl-1-(4-sulfophenyl)-2-pyrazolin-5-one
- 분자식
- C10H10N2O4S
- 분자량
- 254.26
이름 및 동의어
4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzenesulphonic acidRefChem:51334289-36-14-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid3-Methyl-1-(4-sulfophenyl)-2-pyrazolin-5-onePyrazoline G4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acidDTXSID00449994-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acidMFCD00020756NSC 26429Benzenesulfonic acid, p-(3-methyl-5-oxo-2-pyrazolin-1-yl)-
이름 더 보기
Pyrazolic acidPSMPSPMPPYRAZOLONE G4-PYRAZOLIC ACID4-acid pyrazolonep-Sulfopyrazolonep-SMP (1 : 4 SPMP)p-Sulfamoylpyrazolone
3-Methyl-1-(sulfophenyl)-2-pyrazolin-5-on1-(4-sulphophenyl) 3-methyl-2-pyrazolin-5-one4-(3-methyl-5-oxo-2-pyrazolinyl)benzenesulfonic acid4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulonic acidNSC4752SCHEMBL2223232DTXCID8024999CHEBI:192663
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
- 443
실험 및 물리화학적 성질
Collision Cross Section162.7 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0044999]
물리화학적 성질
- 녹는점
- 252 °C · >252 °C (dec.) (lit.)
- 밀도
- 1.4456 · 1.4456 (rough estimate)
- 증기압
- 0.001 Pa · 0.001Pa at 20℃
- 굴절률
- 1.565 · 1.5650 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 산도 계수 (pKa)
- 4.9 · pKa 4.90 (H2O t = 37 I = 0.15) (Uncertain)
- 물리적 상태
- 가루
- 색상
- White to Orange to Green
- 수용성
- 5 g/L · 5g/L(20℃)
- BRN
- 619424 · 619424
- InChI
- InChI=1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,14,15,16)
- InChIKey
- CWJQQASJVVAXKL-UHFFFAOYSA-N
- SMILES
- C1(S(O)(=O)=O)=CC=C(N2C(=O)CC(C)=N2)C=C1
- LogP
- -2.04 at · -2.04 at 23℃ and pH7
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 12.1% (7 of 58) of reports.
Danger
H314 (75.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 58 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationREACH registered substance: 4-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzenesulphonic acid (EC: 201-901-3)
Hazard Classes and CategoriesSkin Corr. 1B (75.9%)
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 1759 8/PG 2
- HS 번호
- 29331990
- risk_code
- 34
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- 포장분류
- II
- 위험 등급
- 8
- 기존화학 물질
- KE-10713
- Hazard Classifications
- Skin Corr. 1B
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
화학 및 산업
응용 분야
용도1-(4-Sulfophenyl)-3-methyl-5-pyrazolone (4-(3-methyl-5-oxo-2-pyrazolin-1-yl) benzoic acid) was used for pre-column derivatization of carbohydrates. It was also used as derivatization reagent in determination of oligosides, mannose and galactose obtained by degradation of galactomannans.
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