HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Methoxysalicylsure
2-HYDROXY-3-METHOXYBENZOIC ACID · O-VANILLIC ACID · ortho-vanillic acid · 3-MethoxysaL · 2-VANILLIC ACID · RARECHEM AL BE 0033 · acideorthovanillique · 3-Methoxysalicylic a
Identifikatoren & physikalische Daten
| CAS No. | 877-22-5 |
|---|---|
| Summenformel | C8H8O4 |
| Durchschnittliche Molmasse | 168,15 g/mol |
| Monoisotopische Masse | 168,04225873 g/mol |
| SMILES | COc1cccc(C(=O)O)c1O |
| InChIKey | AUZQQIPZESHNMG-UHFFFAOYSA-N |
| PubChem CID | 70140 |
| ChEMBL | CHEMBL450441 |
| ChEBI | CHEBI:68496 |
| EC No. | 212-888-9 |
| DTXSID | DTXSID20236566 |
| Lokaler Name | 3-Methoxysalicylsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,8 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 168 |
| Physical Description | Solid |
| Schmelzpunkt | 147-150 °C(lit.) |
| Siedepunkt | 217.07°C (rough estimate) |
| Dichte | 1.1816 (rough estimate) |
| Brechungsindex | 1.4611 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 2.85±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Off-White to Beige |
| BRN | 2209642 |
| InChI | 1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11) |
| InChIKey | AUZQQIPZESHNMG-UHFFFAOYSA-N |
| SMILES | COc1cccc(C(O)=O)c1O |
| LogP (Verteilungskoeffizient) | 1.940 |
| CAS Datenbank | 877-22-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 4.3% (2 of 47) of reports.WarningH315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (93.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 2 of 47 reports by companies.There are 5 notifications provided by 45 of 47 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 2-hydroxy-3-methoxy- |
| Hazard Classes and Categories | Skin Irrit. 2 (95.7%)Eye Irrit. 2 (95.7%)STOT SE 3 (93.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29189900 |
| RTECS-Nr. | BZ4840000 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
o-Vanillic Acid, is a derivative of Vanillic Acid (V097350), used as a flavoring agent. o-Vanillic Acid, is also a building block used for the synthesis of more complex pharmaceutical compounds such as Warfarin (W498500), and Phenprocoumon (P318820).