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Methyl 3,5-dihydroxyphenylacetate
Methyl 2-(3,5-dihydroxyphenyl)acetate · Methyl 3,5-dihyroxyphenylacetate · METHYL 3,5-DIHYDROXYPHENYLACETATE · Methyl 3,5-dihydroxyphenylacetate 97% · 3,5-Dihdyroxyphenylacetic acid methyl ester · Benzeneacetic acid, 3,5-dihydroxy-, methyl ester
Identifikatoren & physikalische Daten
| CAS No. | 4724-10-1 |
|---|---|
| Summenformel | C9H10O4 |
| Durchschnittliche Molmasse | 182,17 g/mol |
| Monoisotopische Masse | 182,0579088 g/mol |
| SMILES | COC(=O)Cc1cc(O)cc(O)c1 |
| InChIKey | LMLSBPHXMGSGCR-UHFFFAOYSA-N |
| PubChem CID | 579787 |
| ChEMBL | CHEMBL540934 |
| EC No. | 627-596-0 |
| DTXSID | DTXSID20342212 |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,8 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 170 |
| Schmelzpunkt | 109-112 °C (lit.) |
| Siedepunkt | 333.3±11.0 °C(Predicted) |
| Dichte | 1.309±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Storage temp. 2-8°C |
| pKa (Säurekonstante) | 9.13±0.11(Predicted) |
| InChI | 1S/C9H10O4/c1-13-9(12)4-6-2-7(10)5-8(11)3-6/h2-3,5,10-11H,4H2,1H3 |
| InChIKey | LMLSBPHXMGSGCR-UHFFFAOYSA-N |
| SMILES | COC(=O)Cc1cc(O)cc(O)c1 |
| CAS Datenbank | 4724-10-1(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) | 26-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Methyl (3,5-Dihydroxyphenyl)acetate is a reagent in the synthesis of the fungal metabolites cytosporones A, C, J, K, and N .