o-Kresol
2-METHYLPHENOL · ortho-cresol · Orthocresol · 2-Cresol · FEMA 3480 · Phenol,2-methyl- · o-Creso · ORTHO CRESO
Identifikatoren & physikalische Daten
| CAS No. | 95-48-7 |
|---|---|
| Summenformel | C7H8O |
| Durchschnittliche Molmasse | 108,14 g/mol |
| Monoisotopische Masse | 108,05751487 g/mol |
| SMILES | Cc1ccccc1O |
| InChIKey | QWVGKYWNOKOFNN-UHFFFAOYSA-N |
| PubChem CID | 335 |
| ChEMBL | CHEMBL46931 |
| ChEBI | CHEBI:28054 |
| EC No. | 202-423-8 |
| DTXSID | DTXSID8021808 |
| Lokaler Name | o-Kresol |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 70 |
| Schmelzpunkt | 29-31 °C (lit.) |
| Siedepunkt | 191 °C (lit.) |
| Dichte | 1.048 g/mL at 25 °C |
| Dampfdichte | 3.72 (vs air) |
| Dampfdruck | 0.3 mm Hg ( 20 °C) |
| Brechungsindex | 1.5361 |
| FEMA | 3480 | O-CRESOL |
| Flammpunkt | 178 °F |
| Lagerbedingungen | under inert gas |
| Löslichkeit | 20g/l20 g/L (20 ºC) |
| Aggregatzustand | Liquid or Low Melting Solid |
| pKa (Säurekonstante) | 10.2(at 25℃) |
| Farbe | white to brown |
| pH | 4.8 (20g/l, H2O, 20℃) |
| Geruch | at 0.01 % in dipropylene glycol. musty phenolic plastic medicinal herbal leathery |
| Geruchsart | phenolic |
| Geruchsschwelle | 0.00028ppm |
| Biologische Quelle | synthetic |
| Explosionsgrenze | 1.47%, 148°F |
| Spezifische Wärmekapazität | Cp(crystal): 1.43 J/(g·K), at 25℃ |
| JECFA Number | 691 |
| Merck | 14,2579 |
| BRN | 506917 |
| Henry-Konstante | 0.34 at 5.25 °C, 0.61 at 10.00 °C, 1.57 at 20.00 °C, 2.33 at 25.00 °C (dynamic equilibrium system- GC, Feigenbrugel et al., 2004a) |
| Dielektrizitätskonstante | 5.8(-5℃) |
| Stabilität | Stable, but light and air sensitive. Combustible. Incompatible with oxidizing agents, bases. |
| Hauptanwendungen | agriculturecleaning productscosmeticsenvironmentalflavors and fragrancesfood and beveragespersonal care |
| Kosmetik-Inhaltsstoffe Funktionen | ANTIMICROBIALPERFUMING |
| InChI | 1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 |
| InChIKey | QWVGKYWNOKOFNN-UHFFFAOYSA-N |
| SMILES | Cc1ccccc1O |
| LogP (Verteilungskoeffizient) | 1.95 at 20℃ |
| Oberflächenspannung | 35.86mN/m at 298.15K |
| CAS Datenbank | 95-48-7(CAS DataBase Reference) |
| NIST chemische Informationen | Phenol, 2-methyl-(95-48-7) |
| EPA chemische Informationen | o-Cresol (95-48-7) |
Sicherheit & Vorschriften
| F | 8-23 |
|---|---|
| Berufliche Expositionsstufe (OEB) | B |
| Arbeitsplatzgrenzwert (OEL) | TWA: 2.3 ppm (10 mg/m3) |
| Wassergefährdungsklasse (WGK) | 1 |
| Sofort lebensgefährliche Konzentration | 250 ppm |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3455 6.1/PG 2 |
| Zollcode | 29071200 |
| RTECS-Nr. | GO6300000 |
| R-Sätze (R) | 24/25-34-39/23/24/25-23/24/25 |
| Toxizität | LD50 orally in rats: 1.35 g/kg (Deichmann, Witherup) |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 36/37/39-45-36/37 |
| Gefahrenklasse | 6.1Acute Tox. 3 DermalAcute Tox. 3 OralAquatic Chronic 3Eye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
| Gefahrstoffdaten | 95-48-7(Hazardous Substances Data) |
| Selbstentzündungstemperatur | 555 °C |
Anwendungen & Verwendung
Occurrence
Reported in Acacial farnesiana, ylang-ylang oil (probably as p-cresyl acetate), jasmine absolute, orange oil from leaves, the essence from flowers of Lilium candidum, anise seed oil, the essence of Artemisia santolinoflia, and some sea algae. Also reported found in asparagus, peppermint oil, cheddar cheese, provolone cheese, butter, milk, lean fish, boiled egg, smoked pork, rum, Scotch whiskey, red wine, white wine, coffee and mango.Reported found in cinnamon, coffee, Oriental tobacco, rum, sherry, tea, tomato and whiskey.
Verwenden
o-Cresol is used as a disinfectant and solvent. Lysol disinfectant is a 50% (v/v) mixed-cresol isomer in a soap emulsion formed on mixing with water. Besides disinfection products at solutions of 1–5%, the cresols are used as degreasing compounds, paintbrush cleaners, and additives in lubricating oils. Cresols were previously widely used for disinfection of poultry houses, but this use was discontinued because of their toxicity; they cause respiratory problems and abdominal edema in young chicks. o-Cresol has been used in synthetic resins, explosives, petroleum, photographic, paint, and agricultural industries.