4-(Methylsulfonyl)benzaldehyde
기본 정보
- CAS
5398-77-6- 표준 SMILES
CS(=O)(=O)c1ccc(C=O)cc1- InChIKey
PSVPUHBSBYJSMQ-UHFFFAOYSA-N- 분자식
- C8H8O3S
- 평균 분자량
- 184.21 g/mol
- 단동위원소 질량
- 184.01941529
이름 및 식별자
- 우선 이름
- 4-(Methylsulfonyl)benzaldehyde
- IUPAC
- 4-methylsulfonylbenzaldehyde
- 영어명
- 4-Methylsulphonyl benzaldehyde
- 분자식
- C8H8O3S
- 분자량
- 184.21
이름 및 동의어
4-(methylsulfonyl)benzaldehydeDTXSID00277593RefChem:97498DTXCID90228751674-175-25398-77-64-methylsulfonylbenzaldehyde4-methylsulphonyl benzaldehyde4-methanesulfonylbenzaldehyde4-methanesulfonyl-benzaldehydeMFCD00216485p-methylsulfonylbenzaldehyde
이름 더 보기
4-MesylbenzaldehydeTIMTEC-BB SBB0055724-Methylsulphonyl be4-Methylsulphonyl benehydeP-MethylsufonylBenzaldehyde4-(Methylsulfonyl)benaldehydeOf thiaMphenicol benzaldehyde4-Formylphenyl methyl sulphonep-methylsulphonyl benzaldehyde
4-methylsulfonyl benzaldehydep-methylsulfonyl-benzaldehyde4-methanesulfonyl benzaldehydeCS-W002526PS-59954-methylsulfonyl-benzaldehyde4-(methylsulphonyl)benzaldehyde4-methylsulphonylbenzaldehyde
데이터베이스 식별자
- CAS
5398-77-6- PubChem CID
- 220376
- DTXSID
DTXSID00277593- ChEMBL
CHEMBL5565016- EC Number
- 674-175-2
- Nikkaji
- J64.467F
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 59.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 242
실험 및 물리화학적 성질
LogP0.35
물리화학적 성질
- 녹는점
- 155 · 155-161 °C
- 끓는 점
- 288.16 °C · 288.16°C (rough estimate)
- 밀도
- 1.3761 · 1.3761 (rough estimate)
- 굴절률
- 1.5151 · 1.5151 (estimate)
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 용해도
- 클로로포름, 메탄올에 용해됨
- 물리적 상태
- 결정질 분말 또는 결정
- 색상
- 밝은 노란색-베이지색에서 밝은 갈색까지
- 안정성
- 흡습성
- InChI
- InChI=1S/C8H8O3S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-6H,1H3
- InChIKey
- PSVPUHBSBYJSMQ-UHFFFAOYSA-N
- SMILES
- C(=O)C1=CC=C(S(C)(=O)=O)C=C1
화학적 성질
light yellow-beige to light brown crystalline
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 16.7% (1 of 6) of reports.
Warning
H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (16.7%)
안전 데이터
- wgk
- WGK 3
- HS 번호
- 29130000
- risk_code
- 36
- hazard_code
- Xi
- safety_code
- 24/25-26
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요4-Methylsulfonyl benzaldehyde is an organic compound that can be synthesized by a number of different methods. It is soluble in water and has a melting point of about 212 degrees Celsius. It has been shown to have anti-cancer properties, as well as inhibitory effects on Cox-2 enzyme, which is involved in inflammation.
용도4-(Methylsulfonyl)benzaldehyde has been used in the preparation of arylidene-thiazolidinedione derivatives for the treatment of type 2 diabetes.
상·하류 제품 정보
하류 제품
관련 반응
45건
화합물 노트
불러오는 중…