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4-(Methylthio)benzaldehyd
MTAD · 4-ALDEHYDE THIOANISOLE · P-(METHYLTHIO)BENZALDEHYDE · p-Methylmercaptobenzaldehyde · Benzaldehyde, 4-(methylthio)- · 4-(Methylsulfanyl)benzaldehyde · thio)benzaL · AKOS BBS-00003173
Identifikatoren & physikalische Daten
| CAS No. | 3446-89-7 |
|---|---|
| Summenformel | C8H8OS |
| Durchschnittliche Molmasse | 152,22 g/mol |
| Monoisotopische Masse | 152,02958588 g/mol |
| SMILES | CSc1ccc(C=O)cc1 |
| InChIKey | QRVYABWJVXXOTN-UHFFFAOYSA-N |
| PubChem CID | 76985 |
| ChEMBL | CHEMBL1556223 |
| EC No. | 222-365-7 |
| DTXSID | DTXSID0033047 |
| Lokaler Name | 4-(Methylthio)benzaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 106 |
| Schmelzpunkt | 6 °C |
| Siedepunkt | 86-90 °C1 mm Hg(lit.) |
| Dichte | 1.144 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.646(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)Not miscible in water. |
| Aggregatzustand | Liquid |
| Wichte | 1.144 |
| Farbe | Clear yellow |
| BRN | 636158 |
| InChI | 1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 |
| InChIKey | QRVYABWJVXXOTN-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1ccc(SC)cc1 |
| LogP (Verteilungskoeffizient) | 2.24 at 30℃ |
| CAS Datenbank | 3446-89-7(CAS DataBase Reference) |
| NIST chemische Informationen | Benzaldehyde, 4-(methylthio)-(3446-89-7) |
| EPA chemische Informationen | Benzaldehyde, 4-(methylthio)- (3446-89-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 13-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19019 |
| Hazard Classes and Categories | Acute Tox. 3 (33.3%) |
| F | 13 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3334 |
| Zollcode | 29309070 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant/Stench |
| Sicherheitshinweise (S) | 23-24/25-36-26-7/9 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
4-(Methylthio)benzaldehyde is a building block for the synthesis of various pharmaceutical and biologically active compounds. It can be used for the synthesis of sulfur-containing terpyridine ligands. It is the intermediate for the synthesis of a class of pyrrole derivatives showing analgesic/anti-inflammatory activity.