HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Chlorvanillin
3-CHLORO-4-HYDROXY-5-METHOXYBENZALDEHYDE · NSC 45929 · AKOS B004155 · 250G 500G 1KG · 3-chlorovanillin · 5-Chlorovanillin · AKOS BBS-00006984 · Vanillin, 5-chloro-
Identifikatoren & physikalische Daten
| CAS No. | 19463-48-0 |
|---|---|
| Summenformel | C8H7ClO3 |
| Durchschnittliche Molmasse | 186,59 g/mol |
| Monoisotopische Masse | 186,00837176 g/mol |
| SMILES | COc1cc(C=O)cc(Cl)c1O |
| InChIKey | ONIVKFDMLVBDRK-UHFFFAOYSA-N |
| PubChem CID | 29622 |
| ChEMBL | CHEMBL2205139 |
| EC No. | 243-086-7 |
| DTXSID | DTXSID9075161 |
| Lokaler Name | 3-Chlorvanillin |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 162 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 165-169 °C(lit.) |
| Siedepunkt | 266.91°C (rough estimate) |
| Dichte | 1.3245 (rough estimate) |
| Brechungsindex | 1.5250 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| pKa (Säurekonstante) | 6.32±0.23(Predicted) |
| CAS Datenbank | 19463-48-0(CAS DataBase Reference) |
| EPA chemische Informationen | Benzaldehyde, 3-chloro-4-hydroxy-5-methoxy- (19463-48-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, 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 40 reports by companies from 3 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 |
| UN-Transportnummer | UN 3077 9 / PGIII |
| Zollcode | 2913000090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
Anwendungen & Verwendung
Verwenden
The product has been used for an oxidation reaction by laccase to form hydroxymethine quinone.