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2,6-Dimethoxybenzaldehyde
DIMETHOXYBENZALDEHYDE · benzene-1,2,3-tricarbaldehyde · SKL274 · TIMTEC-BB SBB006541 · 6-DiMethoxybenzaldehyde · 2,6-DIMETHOXYBENZALDEHYDE · Benzaldehyde, 2,6-dimethoxy- · 2,6-Dimethoxybenzaldehyde>1,3-Dimethoxy-2-formylbenzene
Identifikatoren & physikalische Daten
| CAS No. | 3392-97-0 |
|---|---|
| Summenformel | C9H10O3 |
| Durchschnittliche Molmasse | 166,17 g/mol |
| Monoisotopische Masse | 166,06299418 g/mol |
| SMILES | COc1cccc(OC)c1C=O |
| InChIKey | WXSGQHKHUYTJNB-UHFFFAOYSA-N |
| PubChem CID | 96404 |
| EC No. | 625-546-2 |
| DTXSID | DTXSID80187545 |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 135 |
| Schmelzpunkt | 96-98 °C (lit.) |
| Siedepunkt | 285 °C (lit.) |
| Dichte | 1.1708 (rough estimate) |
| Brechungsindex | 1.5500 (estimate) |
| Flammpunkt | 285°C |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in Methanol (almost transparency). |
| Aggregatzustand | Crystalline Powder |
| Farbe | Yellow to beige |
| BRN | 908138 |
| InChI | InChI=1S/C9H10O3/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-6H,1-2H3 |
| InChIKey | WXSGQHKHUYTJNB-UHFFFAOYSA-N |
| SMILES | C(=O)C1=C(OC)C=CC=C1OC |
| LogP (Verteilungskoeffizient) | 1.670 (est) |
| CAS Datenbank | 3392-97-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29124990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2,6-Dimethoxybenzaldehyde is a widely used reactant that has been used in the synthesis of thiazolidin-4-one derivatives as non-nucleoside HIV-1 reverse transcriptase inhibitors.