4-(Methylsulfonyl)benzaldehyde
Grundinformationen
- CAS
5398-77-6- Standard-SMILES
CS(=O)(=O)c1ccc(C=O)cc1- InChIKey
PSVPUHBSBYJSMQ-UHFFFAOYSA-N- Summenformel
- C8H8O3S
- Durchschnittliche Molmasse
- 184,21 g/mol
- Monoisotopische Masse
- 184,01941529
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-benzaldehydeMFCD00216485p-methylsulfonylbenzaldehyde
Weitere Namen anzeigen
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
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 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 242
Experimentelle und physikochemische Eigenschaften
LogP0.35
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
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (16.7%)
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
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.
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