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Benzo-1,3-dioxol-5-essigsure
1,3-BENZODIOXOLE-5-ACETIC ACID · benzo-1,3-dioxole-5-acetic acid · NSC 14364 · NSC 119057 · ASISCHEM D13365 · RARECHEM AL BO 0211 · TIMTEC-BB SBB000212 · HOMOPIPERONYLIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 2861-28-1 |
|---|---|
| Summenformel | C9H8O4 |
| Durchschnittliche Molmasse | 180,16 g/mol |
| Monoisotopische Masse | 180,04225874 g/mol |
| SMILES | O=C(O)Cc1ccc2c(c1)OCO2 |
| InChIKey | ODVLMCWNGKLROU-UHFFFAOYSA-N |
| PubChem CID | 76115 |
| EC No. | 220-679-9 |
| DTXSID | DTXSID80182792 |
| Lokaler Name | Benzo-1,3-dioxol-5-essigsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 204 |
| Schmelzpunkt | 125-129 °C(lit.) |
| Siedepunkt | 272.96°C (rough estimate) |
| Dichte | 1.2933 (rough estimate) |
| Brechungsindex | 1.4500 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)Soluble in water (partly), ethanol, and methanol. |
| Aggregatzustand | Micro-Crystalline Powder |
| pKa (Säurekonstante) | 4.31±0.10(Predicted) |
| Farbe | Beite to pale yellow |
| BRN | 177739 |
| InChI | InChI=1S/C9H8O4/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H,10,11) |
| InChIKey | ODVLMCWNGKLROU-UHFFFAOYSA-N |
| SMILES | O1C2=CC=C(CC(O)=O)C=C2OC1 |
| CAS Datenbank | 2861-28-1(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 48 reports by companies from 8 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 | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,4-(Methylenedioxy)phenylacetic acid is used as organic intermediates.