HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Hydroxy-3-methylbenzaldehyde
1-(4-Ethylphenyl)propan-3-one · 3-methyl-4-hydroxybenzaldehyde · 4-HYDROXY-3-METHYLBENZALDEHYDE · Benzaldehyde, 4-hydroxy-3-methyl- · 4-Hydroxy-3-methylbenzaldehyde 97% · 4-Hydroxy-3-Methylbenzaldehyde, 97%+
Identifikatoren & physikalische Daten
| CAS No. | 15174-69-3 |
|---|---|
| Summenformel | C8H8O2 |
| Durchschnittliche Molmasse | 136,15 g/mol |
| Monoisotopische Masse | 136,0524295 g/mol |
| SMILES | Cc1cc(C=O)ccc1O |
| InChIKey | BAKYASSDAXQKKY-UHFFFAOYSA-N |
| PubChem CID | 139901 |
| ChEBI | CHEBI:190392 |
| EC No. | 626-649-5 |
| DTXSID | DTXSID10164864 |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 122 |
| Schmelzpunkt | 118-120 °C (lit.) |
| Siedepunkt | 250.6°C (estimate) |
| Dichte | 1.1150 (rough estimate) |
| Brechungsindex | 1.5090 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Sparingly, Heated), Methanol (Slightly) |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 8.12±0.18(Predicted) |
| Farbe | Off-white, tan to brown |
| InChI | InChI=1S/C8H8O2/c1-6-4-7(5-9)2-3-8(6)10/h2-5,10H,1H3 |
| InChIKey | BAKYASSDAXQKKY-UHFFFAOYSA-N |
| SMILES | C(=O)C1=CC=C(O)C(C)=C1 |
| LogP (Verteilungskoeffizient) | 1.807 (est) |
| CAS Datenbank | 15174-69-3(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Hydroxy-3-methylbenzaldehyde(15174-69-3) |
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 44 reports by companies from 7 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 | PG3 |
| Zollcode | 29124900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
4-Hydroxy-3-methylbenzaldehyde was used in the preparation of a new series of benzothiazole schiff bases which display antitumor activity against cervical cancer. Also used in the synthesis of novel pyrimidine derivatives which possess antibacterial properties against gram-positive and gram-negative bacteria.