HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Formyl-3-methoxysalicylsure
5-CARBOXYVANILLIN · 5-formyl-3-methoxysalicylic acid · 5-Formyl-2-hydroxy-3-methoxybenzoic acid · 3-Carboxy-4-hydroxy-5-methoxybenzaldehyde · Benzoic acid, 5-formyl-2-hydroxy-3-methoxy- · 2-hydroxy-5-methanoyl-3-methoxy-benzoic acid
Identifikatoren & physikalische Daten
| CAS No. | 3507-08-2 |
|---|---|
| Summenformel | C9H8O5 |
| Durchschnittliche Molmasse | 196,16 g/mol |
| Monoisotopische Masse | 196,03717335 g/mol |
| SMILES | COc1cc(C=O)cc(C(=O)O)c1O |
| InChIKey | YFDQSVBNFNFXGF-UHFFFAOYSA-N |
| PubChem CID | 77044 |
| EC No. | 222-504-1 |
| DTXSID | DTXSID00188574 |
| Lokaler Name | 5-Formyl-3-methoxysalicylsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,8 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 227 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 272 °C |
| Siedepunkt | 386.9±42.0 °C(Predicted) |
| Dichte | 1.441±0.06 g/cm3(Predicted) |
| Lagerbedingungen | -20°C Freezer, Under inert atmosphere |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly, Sonicated) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 2.44±0.14(Predicted) |
| Farbe | Pale Yellow to Yellow |
| InChI | 1S/C9H8O5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3,(H,12,13) |
| InChIKey | YFDQSVBNFNFXGF-UHFFFAOYSA-N |
| SMILES | COc1cc(C=O)cc(C(O)=O)c1O |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| R-Sätze (R) | 22-36 |
| Gefahrensymbole | Xn |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2 |
Anwendungen & Verwendung
Verwenden
5-Carboxyvanillin can be used for unit dose detergents with separately packaged bluing agent precursors.