HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Chloro-4-hydroxybenzaldehyde
AKOS B028967 · TIMTEC-BB SBB005887 · TIMTEC-BB SBB004014 · 3-CHLORO-4-HYROXYBENZALDEHYDE · 3-CHLORO-4-HYDROXYBENZALDEHYDE · Benzaldehyde, 3-chloro-4-hydroxy- · 3-Chloro-4-hydroxybenzaldehyde >3-Chloro-4-hydroxybenzaldehyde 98% · 3-Chloro-4-hydroxybenzaldehyde, 98%,
Identifikatoren & physikalische Daten
| CAS No. | 2420-16-8 |
|---|---|
| Summenformel | C7H5ClO2 |
| Durchschnittliche Molmasse | 156,56 g/mol |
| Monoisotopische Masse | 155,9978071 g/mol |
| SMILES | O=Cc1ccc(O)c(Cl)c1 |
| InChIKey | VGSOCYWCRMXQAB-UHFFFAOYSA-N |
| PubChem CID | 17022 |
| EC No. | 607-340-4 |
| DTXSID | DTXSID20178896 |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 127 |
| Schmelzpunkt | 133-137 °C (lit.) |
| Siedepunkt | 150 °C / 14mmHg |
| Dichte | 1.2683 (rough estimate) |
| Brechungsindex | 1.5812 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 6.30±0.18(Predicted) |
| Farbe | White to Light yellow to Light orange |
| InChI | InChI=1S/C7H5ClO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H |
| InChIKey | VGSOCYWCRMXQAB-UHFFFAOYSA-N |
| SMILES | C(=O)C1=CC=C(O)C(Cl)=C1 |
| CAS Datenbank | 2420-16-8(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Chloro-4-hydroxybenzaldehyde(2420-16-8) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| Zollcode | 29130000 |
| R-Sätze (R) | 36/37/38-43-41-37/38-22-20/21/22 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant/Air Sensitive |
| Sicherheitshinweise (S) | 26-37/39-36/37/39-36-37 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3 |
Anwendungen & Verwendung
Verwenden
3-Chloro-4-hydroxybenzaldehyde serves as a precursor in the nitro-aldol synthesis of 3-chloro-4-hydroxynitrostyrene, where refluxing with nitromethane and ammonium acetate yields the product[6].