HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Methoxysalicylsure
2-HYDROXY-4-METHOXYBENZOIC ACID · AKOS 210-04 · 4-MethoxysaL · ASISCHEM D13357 · 4-Methoxysalicylic · RARECHEM AL BE 0038 · 4-Methoxysalicylic a · 4-METHOXYSALICILICACID
Identifikatoren & physikalische Daten
| CAS No. | 2237-36-7 |
|---|---|
| Summenformel | C8H8O4 |
| Durchschnittliche Molmasse | 168,15 g/mol |
| Monoisotopische Masse | 168,04225874 g/mol |
| SMILES | COc1ccc(C(=O)O)c(O)c1 |
| InChIKey | MRIXVKKOHPQOFK-UHFFFAOYSA-N |
| PubChem CID | 75231 |
| ChEMBL | CHEMBL507095 |
| ChEBI | CHEBI:167809 |
| EC No. | 218-801-0 |
| DTXSID | DTXSID50176906 |
| Lokaler Name | 4-Methoxysalicylsure |
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 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Collision Cross Section | 120.33 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 158-159 °C(lit.) |
| Siedepunkt | 217.07°C (rough estimate) |
| Dichte | 1.1816 (rough estimate) |
| Brechungsindex | 1.4611 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 3.22±0.10(Predicted) |
| Farbe | Off-white to beige |
| InChI | InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11) |
| InChIKey | MRIXVKKOHPQOFK-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(OC)C=C1O |
| LogP (Verteilungskoeffizient) | 2.240 (est) |
| CAS Datenbank | 2237-36-7(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 42 reports by companies from 5 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 | 29189900 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2-Hydroxy-4-methoxybenzoic acid (4-methoxysalicylic acid) was used in the synthesis of 1,3,4-oxadiazole derivatives.