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Phenetol
ETHOXYBENZENE · ETHYL PHENYL ETHER · PHENYL ETHYL ETHER · phenetol · Phenoxyethane · PHENTOLE · PHENETOLE · Ethoxybenzol
Identifikatoren & physikalische Daten
| CAS No. | 103-73-1 |
|---|---|
| Summenformel | C8H10O |
| Durchschnittliche Molmasse | 122,16 g/mol |
| Monoisotopische Masse | 122,07316494 g/mol |
| SMILES | CCOc1ccccc1 |
| InChIKey | DLRJIFUOBPOJNS-UHFFFAOYSA-N |
| PubChem CID | 7674 |
| ChEMBL | CHEMBL499585 |
| ChEBI | CHEBI:67129 |
| EC No. | 203-139-7 |
| DTXSID | DTXSID7059278 |
| Lokaler Name | Phenetol |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 9,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 65 |
| Stoffklassen | Other Classes -> Ethers, Other |
| SpringerMaterials Properties | Boiling point |
| LogP (Verteilungskoeffizient) | Log Kow = 2.51 |
| Geruch | DISTINCTIVE ODOR |
| Dichte | 0.967 @ 20 °C/4 °C% IN SATURATED AIR: 0.224DENSITY OF SATURATED AIR: 1.01 (AIR= 1.0)0.966 g/mL at 25 °C(lit.) |
| Viscosity | Liquid viscosity = 4.2389X10-3 Pa.s @ melting point |
| Color/Form | OILY LIQCOLORLESS |
| Löslichkeit | SOL IN ETHANOL, ETHER, CARBON TETRACHLORIDEWater Solubility = 5.69X10+2 mg/L at 25 °Calcohol: freely soluble(lit.) Insoluble in water, soluble in alcohol and oils.PRACTICALLY INSOLUBLE |
| Flammpunkt | 145 °F (63 °C)OC135 °F |
| Siedepunkt | 171-173 °C169-170 °C(lit.) |
| Schmelzpunkt | -30.0 °C−30 °C(lit.) |
| Dampfdruck | 1.53 [mmHg]Vapor pressure = 1.56 mm Hg at 25 °C1.53 MM HG @ 25 °C2.266hPa at 25℃ |
| Brechungsindex | n20/D 1.507(lit.) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 0[at 20 ℃] |
| Farbe | Clear colorless to very slightly yellow |
| Spezifische Wärmekapazität | Cp(liquid): 1.87 J/(g·K), at 25℃ |
| Merck | 14,7229 |
| BRN | 636270 |
| Henry-Konstante | 1.7×10-2 mol/(m3Pa) at 25℃, Li and Carr (1993) |
| Dielektrizitätskonstante | 4.2(20℃) |
| InChIKey | DLRJIFUOBPOJNS-UHFFFAOYSA-N |
| LogP (Verteilungskoeffizient) | 2.041 at 23℃ |
| CAS Datenbank | 103-73-1(CAS DataBase Reference) |
| NIST chemische Informationen | Benzene, ethoxy-(103-73-1) |
| EPA chemische Informationen | Benzene, ethoxy- (103-73-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 52 reports by companies from 2 notifications to the ECHA C&L Inventory.H226: Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| Regulatorische Informationen | Chemical: Benzene, ethoxy-Status: Active Update: 07-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/12309Benzene, ethoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Oral LD50 (mouse) = 2200 mg/kgEffects in animal experiments include excitement, tremor, convulsions, and fatty liver degeneration[RTECS] May cause irritationEffects in high-dose animal studies include convulsions and fatty liver degeneration[MSDSonline] |
| NFPA Hazard Classification | 0 - Materials that, under emergency conditions, would offer no hazard beyond that of ordinary combustible materials.2 - Materials that must be moderately heated or exposed to relatively high ambient temperatures before ignition can occur. Materials would not under normal conditions form hazardous atmospheres with air, but under high ambient temperatures or under moderate heating could release vapor in sufficient quantities to produce hazardous atmospheres with air.0 - Materials that in themselves are normally stable, even under fire conditions. |
| Peroxide Forming Chemical | PhenetoleD: Other compounds that may form peroxidesNo amount of peroxides were found in new commerically available containersRemoval of Peroxides from Ethers with Cerous Hydroxide |
| Hazard Classes and Categories | Flam. Liq. 3 (100%)Flammable liquids - Category 3 |
| Critical Temperature and Pressure | Critical Temperature: 647.15 deg K. Critical Pressure: 3.4248X10+6 Pa |
| Entsorgungsverfahren | SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices. |
| Umweltverhalten | TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 550(SRC), determined from an experimental log Kow(2) and a recommended regression-derived equation(3), indicates that phenetole will have low mobility in soil(SRC). Volatilization of phenetole may be important from moist soil surfaces(SRC) given an estimated Henry's Law constant of 4.4X10-4 atm-cu m/mole(SRC), calculated from experimental values for vapor pressure(4) and water solubility(5) and from dry soil surfaces(SRC) based on an experimental vapor pressure of 1.56 mm Hg(4). Biodegradation of phenetole is expected to be an important fate process in soil according to two biodegradation studies(6,7).AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 550(SRC), determined from an experimental log Kow(2) and a recommended regression-derived equation(3), indicates that phenetole may adsorb to suspended solids and sediment(SRC) in the water. Phenetole would volatilize from water surfaces based on an estimated Henry's Law constant of 4.4X10-4 atm-cu m/mole(SRC), calculated from experimental values for vapor pressure(4) and water solubility(5). Estimated half-lives for a model river and model lake are 5 hours and 5 days, respectively(3,SRC). An estimated BCF value of 48(3,SRC), from an experimental log Kow(2), suggests that bioconcentration of phenetole may be moderate, not high(SRC) according to a classification scheme(6). Biodegradation of phenetole is expected to be an important fate process in water according to two biodegradation studies(7,8).ATMOSPHERIC FATE: According to a suggested classification scheme(1), an experimental vapor pressure of 1.56 mm Hg at 25 °C(2,SRC) indicates that phenetole will exist in the vapor phase in the ambient atmosphere. Vapor-phase phenetole is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals(SRC)the half-life for this reaction in air is estimated to be about 14 hours(3,SRC). |
| Unerwünschte Wirkungen | Neurotoxin - Other CNS neurotoxin |
| Soil Adsorption/Mobility | The Koc of phenetole is estimated as approximately 550(SRC), using an experimental log Kow of 2.51(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that phenetole has low mobility in soil(SRC). |
| Artificial Pollution Sources | Phenetole's production and use as a chemical intermediate and in perfumery(1) may result in its release to the environment through various waste streams(SRC). |
| Environmental Biodegradation | A two-week biodegradation study using 30 mg/l sludge and a phenetole concentration of 100 mg/l gave a theoretical BOD of 63%(1). Using an electrolytic respirometer, phenetole had a theoretical BOD of 52-69% after a lag of 130-150 hours(2). |
| Environmental Bioconcentration | An estimated BCF value of 48 was calculated for phenetole(SRC), using an experimental log Kow of 2.51(1) and a recommended regression-derived equation(2). According to a classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms may be moderate, not high(SRC). |
| Volatilization from Water/Soil | The Henry's Law constant for phenetole is estimated as 4.4X10-4 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 1.56 mm Hg(1), and water solubility, 569 mg/l(2). This value indicates that phenetole will volatilize from water surfaces(3,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 5 hours(3,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 5 days(3,SRC). Phenetole's vapor pressure(1) and Henry's Law constant(1,2,SRC) indicate that volatilization from dry and moist soil surfaces may occur(SRC). |
| Non-Human Toxicity Excerpts | SLIGHTLY IRRITATING TO SKIN OF RABBITS. /FROM TABLE/ |
| Environmental Abiotic Degradation | The rate constant for the vapor-phase reaction of phenetole with photochemically produced hydroxyl radicals has been estimated as 2.8X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 14 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC). |
| Probable Routes of Human Exposure | Occupational exposure to ethers, such as phenetole(SRC), can occur through dermal contact, inhalation, and ingestion(1). |
| Environmental Water Concentrations | SURFACE WATER: Phenetole was identified in Spirit Lake which is located within the blast zone of Mount St. Helens, Washington(1). |
| Environmental Fate/Exposure Summary | Phenetole's production and use as a chemical intermediate and in perfumery may result in its release to the environment through various waste streams. Phenetole has been identified in lake water. If released to soil, phenetole will have low mobility. Volatilization of phenetole may be important from moist and dry soil surfaces. Biodegradation of phenetole is expected to be an important fate process in soil and water according to two biodegradation studies. If released to water, phenetole may adsorb to suspended solids and sediment. Phenetole would volatilize from water surfaces with estimated half-lives for a model river and model lake of 5 hours and 5 days, respectively. An estimated BCF value of 48 suggests that bioconcentration of phenetole may be moderate, not high. If released to the atmosphere, phenetole will exist in the vapor phase. Vapor-phase phenetole is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals with an estimated half-life of about 14 hours. (SRC) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1993 3/PG 3 |
| Zollcode | 29093090 |
| RTECS-Nr. | SI7700000 |
| R-Sätze (R) | 10-34-11 |
| Toxizität | MLD in rats (mg/kg): 3500-4000 s.c. (Binet) |
| Gefahrensymbole | F,C |
| Sicherheitshinweise (S) | 24/25-45-36/37/39-26-16 |
| Gefahrenklasse | 3 |
| Verpackungsgruppe | III |
| Gefahrstoffdaten | 103-73-1(Hazardous Substances Data) |
Anwendungen & Verwendung
Beschreibung
Phenetole is a colorless liquid which is prepared by etherification of phenol with ethyl chloride or diethyl sulfate. Phenyl ethyl ether is an intermediate in numerous organic syntheses.
Verwenden
Ethoxybenzene (Phenetole) was used as an analyte in assaying the performance of the porous graphitic carbon (PGC) particles.