HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
o-Isopropoxyphenol
propoxurphenol · 2-Isopropoxyph · o-Isopropoxyphenol · 2-ISOPROPOXYPHENOL · Thymol Impurity?38 · Phenol, 2-isopropoxy · 2-Isopropyloxyphenol · 2-Isopropoxyphenol-d7
Identifikatoren & physikalische Daten
| CAS No. | 28801-34-5 |
|---|---|
| Summenformel | C9H12O2 |
| Durchschnittliche Molmasse | 152,19 g/mol |
| Monoisotopische Masse | 152,08372962 g/mol |
| SMILES | CC(C)Oc1ccccc1O |
| InChIKey | ZNCUUYCDKVNVJH-UHFFFAOYSA-N |
| PubChem CID | 20949 |
| ChEMBL | CHEMBL3182286 |
| ChEBI | CHEBI:38547 |
| EC No. | 225-379-1 |
| DTXSID | DTXSID5041431 |
| Lokaler Name | o-Isopropoxyphenol |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 112 |
| LogP (Verteilungskoeffizient) | 2.09 |
| Siedepunkt | 100 - 102 °C100-102 °C/11 mmHg (lit.) |
| Physical Description | Solid |
| Dichte | 1.03 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.514(lit.) |
| Flammpunkt | 190 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)Soluble in water. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 9.99±0.35(Predicted) |
| Farbe | Clear light yellow to light red-brown |
| BRN | 1937063 |
| InChI | 1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3 |
| InChIKey | ZNCUUYCDKVNVJH-UHFFFAOYSA-N |
| SMILES | CC(C)Oc1ccccc1O |
| CAS Datenbank | 4812-20-8(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Isopropoxyphenol(4812-20-8) |
| EPA chemische Informationen | 2-Isopropoxyphenol (4812-20-8) |
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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Phenol, 2-(1-methylethoxy)-Hazard Traits - Hazard Trait Undefined |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29095090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37/39-37/39-36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Beschreibung
2-Isopropoxyphenol is prepared by monoetherification of catechol with isopropyl halides in the presence of alkali-metal salts and either a phase transfer catalyst or a polyhydroxyalkyl monoether in an autoclave. This compound is the starting material for the synthesis of the pesticide Propoxur (2-isopropoxyphenyl methylcarbamate).
Verwenden
2-Isopropoxyphenol was used as a target chemical in developing a method to measure the urinary phenolic metabolites of pesticides.