HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
α-Hydroxy-1,3-benzodioxol-5-essigsure
Tadalafil Impurity 37 · Benzo[1,3]dioxol-5-yl-hydroxy-acetic acid · TIMTEC-BB SBB008591 · Tadalafil and mandelic acid · 3,4-methylenedioxymandelicaci · 3,4-METHYLENEDIOXYMANDELIC ACID · 1,3-Benzodioxole-5-glycolic acid · 3,4-(METHYLENEDIOXY)MANDELIC ACID 98+%
Identifikatoren & physikalische Daten
| CAS No. | 27738-46-1 |
|---|---|
| Summenformel | C9H8O5 |
| Durchschnittliche Molmasse | 196,16 g/mol |
| Monoisotopische Masse | 196,03717336 g/mol |
| SMILES | O=C(O)C(O)c1ccc2c(c1)OCO2 |
| InChIKey | CLUJFRCEPFNVHW-UHFFFAOYSA-N |
| PubChem CID | 119618 |
| ChEBI | CHEBI:65054 |
| EC No. | 248-628-6 |
| DTXSID | DTXSID60950431 |
| Lokaler Name | α-Hydroxy-1,3-benzodioxol-5-essigsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 76 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 229 |
| Schmelzpunkt | 158-162 °C |
| Siedepunkt | 403.5±45.0 °C(Predicted) |
| Dichte | 1.553±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Hygroscopic, Refrigerator, Under inert atmosphere |
| Löslichkeit | Aqueous Base (Slightly), DMSO (Slightly), Methanol (Slightly, Sonicated) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.39±0.11(Predicted) |
| Farbe | White to Light Brown |
| BRN | 209546 |
| Stabilität | Hygroscopic |
| InChI | 1S/C9H8O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8,10H,4H2,(H,11,12) |
| InChIKey | CLUJFRCEPFNVHW-UHFFFAOYSA-N |
| SMILES | OC(C(O)=O)c1ccc2OCOc2c1 |
| CAS Datenbank | 27738-46-1(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 39 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 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
3,4-(Methylenedioxy)mandelic acid was used as starting reagent in the synthesis of (-)cephalotaxine, (+)harringtonine and (-)drupacine.