4-(Methylsulfonyl)benzaldehyde (HCID 220376)

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-benzaldehydeMFCD002164854-methylsulfonyl-benzaldehyde

이름 더 보기

4-MesylbenzaldehydeTIMTEC-BB SBB0055724-Methylsulphonyl be4-Methylsulphonyl benehydeP-MethylsufonylBenzaldehyde4-(Methylsulfonyl)benaldehydeOf thiaMphenicol benzaldehyde4-Formylphenyl methyl sulphonep-methylsulphonyl benzaldehyde

4-(methylsulphonyl)benzaldehydep-methylsulfonylbenzaldehyde4-methylsulphonylbenzaldehydeBENZALDEHYDE, 4-(METHYLSULFONYL)-NSC30114-Formylphenyl Methyl Sulfone; 4-Methanesulfonylbenzaldehyde; Methyl 4-Formylphenyl Sulfone; NSC 3011; p-(Methylsulfonyl)benzaldehydep-methylsulfonyl-benzaldehyde4-methylsulfonyl benzaldehyde

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 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 242

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

GHS 분류

GHS Classification · 6건

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]；H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.；Reported as not meeting GHS hazard criteria per 1 of 6 reports by companies.；There are 5 notifications provided by 5 of 6 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)；Skin Irrit. 2 (83.3%)；Eye Irrit. 2 (83.3%)；STOT SE 3 (66.7%)

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 · 2건

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.