4-(Methylsulfonyl)benzaldehyde (HCID 220376)

名称と識別子

優先名称: 4-(Methylsulfonyl)benzaldehyde
IUPAC: 4-methylsulfonylbenzaldehyde
現地名: 4-(メチルスルホニル)ベンズアルデヒド
英語名: 4-Methylsulphonyl benzaldehyde
分子式: C8H8O3S
分子量: 184.21

名称と別名

4-(methylsulfonyl)benzaldehydeDTXSID00277593RefChem:97498DTXCID90228751674-175-25398-77-64-methylsulfonylbenzaldehyde4-methylsulphonyl benzaldehyde4-methanesulfonylbenzaldehyde4-methanesulfonyl-benzaldehydeMFCD002164854-methylsulfonyl-benzaldehyde

名称をさらに表示

4-メシルベンズアルデヒドp-メチルスルホニルベンズアルデヒド4-(メチルスルホニル)ベンズアルデヒド4-メチルスルホニルベンズアルデヒド4‐メチルスルホニルベンズアルデヒド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

データベース識別子

CAS: 5398-77-6
PubChem CID: 220376
DTXSID: DTXSID00277593
ChEMBL: CHEMBL5565016
EC Number: 674-175-2
Nikkaji: J64.467F

物性

構造計算による物性

XLogP: -0.1
極性表面積: 59.6 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 242

物理化学的性質

融点: 155 · 155-161 °C
沸点: 288.16 °C · 288.16°C (rough estimate)
比重(密度): 1.3761 · 1.3761 (rough estimate)
屈折率: 1.5151 · 1.5151 (estimate)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: クロロホルム、メタノール
外見: 結晶性粉末または結晶
色: ライトイエローベージュ～ライトブラウン
安定性: 吸湿性
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
CAS データベース: 5398 · 5398-77-6(CAS DataBase Reference)

化学的性質

化学的特性light yellow-beige to light brown crystalline

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

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

安全データ

wgk: WGK 3
hs_code: 29130000
risk_code: 36
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25-26
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

説明4-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.

使用4-(Methylsulfonyl)benzaldehyde has been used in the preparation of arylidene-thiazolidinedione derivatives for the treatment of type 2 diabetes.