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Methyl-2,4-dihydroxybenzoat
2,4-Dihydroxybenzoate · 2,4-DIHYDROXYBENZOIC ACID METHYL ESTER · Benzoic acid, 2,4-dihydroxy-, methyl ester · AKOS BBS-00002913 · 4-dihydroxybenzoate · RARECHEM AL BF 0221 · METHYL B-RESORCYLATE · Methyl-2,4-dihydroxy
Identifikatoren & physikalische Daten
| CAS No. | 2150-47-2 |
|---|---|
| Summenformel | C8H8O4 |
| Durchschnittliche Molmasse | 168,15 g/mol |
| Monoisotopische Masse | 168,04225874 g/mol |
| SMILES | COC(=O)c1ccc(O)cc1O |
| InChIKey | IIFCLXHRIYTHPV-UHFFFAOYSA-N |
| PubChem CID | 16523 |
| ChEMBL | CHEMBL486026 |
| EC No. | 218-428-3 |
| DTXSID | DTXSID2022177 |
| Lokaler Name | Methyl-2,4-dihydroxybenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,8 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 168 |
| Schmelzpunkt | 118-121 °C (lit.) |
| Siedepunkt | 257.07°C (rough estimate) |
| Dichte | 1.3037 (rough estimate) |
| Brechungsindex | 1.5090 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in methanol. |
| pKa (Säurekonstante) | 8.14±0.18(Predicted) |
| Aggregatzustand | Powder |
| Farbe | White to beige |
| Kosmetik-Inhaltsstoffe Funktionen | SKIN CONDITIONING |
| InChI | InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3 |
| InChIKey | IIFCLXHRIYTHPV-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC=C(O)C=C1O |
| LogP (Verteilungskoeffizient) | 1.920 (est) |
| CAS Datenbank | 2150-47-2(CAS DataBase Reference) |
| NIST chemische Informationen | Methyl 2,4-dihydroxybenzoate(2150-47-2) |
| EPA chemische Informationen | Methyl-2,4-dihydroxybenzoate (2150-47-2) |
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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 2,4-dihydroxy-, methyl ester |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29182900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Methyl 2,4-dihydroxybenzoate is used as a cosmetic agents. And it is used in synthesis of raw material for fine chemicals, organic intermediate, pharmaceutical intermediate.