HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,4-Diethoxybenzoesure
AKOS B000155 · AKOS BBS-00006478 · 3,4-Diethoxybenzoic · RARECHEM AL BE 0251 · 3,4-diethoxybenzoate · LABOTEST-BB LT00455672 · 4-Diethoxybenzoic acid · 3,4-DIETHOXYBENZOIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 5409-31-4 |
|---|---|
| Summenformel | C11H14O4 |
| Durchschnittliche Molmasse | 210,23 g/mol |
| Monoisotopische Masse | 210,08920893 g/mol |
| SMILES | CCOc1ccc(C(=O)O)cc1OCC |
| InChIKey | VVKCVAPLTRZJHH-UHFFFAOYSA-N |
| PubChem CID | 79417 |
| ChEMBL | CHEMBL450314 |
| EC No. | 226-478-2 |
| DTXSID | DTXSID70202418 |
| Lokaler Name | 3,4-Diethoxybenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 205 |
| LogP (Verteilungskoeffizient) | 2.37 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 167-169 °C (lit.) |
| Siedepunkt | 309.75°C (rough estimate) |
| Dichte | 1.1922 (rough estimate) |
| Brechungsindex | 1.5384 (estimate) |
| Lagerbedingungen | Store at room temperature |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | Amorphous Powder |
| pKa (Säurekonstante) | 4.39±0.10(Predicted) |
| Farbe | White to off-white |
| BRN | 2651892 |
| InChI | 1S/C11H14O4/c1-3-14-9-6-5-8(11(12)13)7-10(9)15-4-2/h5-7H,3-4H2,1-2H3,(H,12,13) |
| InChIKey | VVKCVAPLTRZJHH-UHFFFAOYSA-N |
| SMILES | CCOc1ccc(cc1OCC)C(O)=O |
| CAS Datenbank | 5409-31-4(CAS DataBase Reference) |
| NIST chemische Informationen | 3,4-Diethoxybenzoic acid(5409-31-4) |
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 2 reports by companies from 2 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 | 29189900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,4-Diethoxybenzoic acid was used in the synthesis of dimethyl 2-(3,4-diethoxyphenyI)-2-methylmalonate.