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Benzo-1,3-dioxol-5-propionsure
3-(1,3-BENZODIOXOL-5-YL)PROPANOIC ACID · AI3-19943 · NSC 55524 · SBB000324 · BRN 0181735 · Oprea1_823033 · 657565_ALDRICH · EINECS 220-565-9
Identifikatoren & physikalische Daten
| CAS No. | 2815-95-4 |
|---|---|
| Summenformel | C10H10O4 |
| Durchschnittliche Molmasse | 194,18 g/mol |
| Monoisotopische Masse | 194,0579088 g/mol |
| SMILES | O=C(O)CCc1ccc2c(c1)OCO2 |
| InChIKey | UIYJGLLTSVRSBM-UHFFFAOYSA-N |
| PubChem CID | 64810 |
| EC No. | 220-565-9 |
| DTXSID | DTXSID10182422 |
| Lokaler Name | Benzo-1,3-dioxol-5-propionsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 216 |
| Schmelzpunkt | 86-88°C |
| Siedepunkt | 349℃ |
| Dichte | 1.343 |
| Flammpunkt | 142℃ |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Soluble in chloroform and ethyl acetate. |
| pKa (Säurekonstante) | 4.59±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Grey |
| BRN | 181735 |
| CAS Datenbank | 2815-95-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (88.6%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (88.6%) |
| Wassergefährdungsklasse (WGK) | 2 |
| Zollcode | 29329990 |
| RTECS-Nr. | MW5600000 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
Substituted cinnamic and dihydrocinnamic acids show anti-inflammatory and analgesic activity, with cinnamic acids being more biologically active.