4-(Methylsulfonyl)benzaldehyde (HCID 220376)

Namen und Bezeichner

Bevorzugter Name: 4-(Methylsulfonyl)benzaldehyde
IUPAC: 4-methylsulfonylbenzaldehyde
Englischer Name: 4-Methylsulphonyl benzaldehyde
Summenformel: C8H8O3S
Molmasse: 184.21

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,1
Polarare Oberfläche (TPSA): 59,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 242

Physikochemische Eigenschaften

Schmelzpunkt: 155 · 155-161 °C
Siedepunkt: 288.16 °C · 288.16°C (rough estimate)
Dichte: 1.3761 · 1.3761 (rough estimate)
Brechungsindex: 1.5151 · 1.5151 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Chloroform, Methanol
Aggregatzustand: Crystalline Powder or Crystals
Farbe: Light yellow-beige to light brown
Stabilität: Hygroscopic
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 Datenbank: 5398 · 5398-77-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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.

Gefahrenhinweise

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

Sicherheitsdaten

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

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung4-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.

Verwenden4-(Methylsulfonyl)benzaldehyde has been used in the preparation of arylidene-thiazolidinedione derivatives for the treatment of type 2 diabetes.