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| CAS No.: | 3558-60-9 |
|---|---|
| Name: | (2-Methoxyethyl)benzene |
| Article Data: | 57 |
| Molecular Structure: | |
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| Formula: | C9H12O |
| Molecular Weight: | 136.194 |
| Synonyms: | Ether,methyl phenethyl (6CI,7CI,8CI);1-Methoxy-2-phenylethane;2-Phenylethyl methylether;Kewda ether;Methyl 2-phenethyl ether;Methyl 2-phenylethyl ether;NSC 81229;Pandanol;b-Phenylethyl methyl ether; |
| EINECS: | 222-619-7 |
| Density: | 0.938 g/cm3 |
| Boiling Point: | 172.3 °C at 760 mmHg |
| Flash Point: | 52.5 °C |
| Solubility: | 682mg/L at 25℃ |
| Appearance: | colourless liquid |
| PSA: | 9.23000 |
| LogP: | 1.87550 |
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| Conditions | Yield |
|---|---|
| With triethanolamine; (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; [Ni(2,2′:6′,2''-terpyridine)(pyridine)(CH3CN)2](PF6)2 In acetonitrile at 23 - 28℃; for 12h; Inert atmosphere; Sealed tube; Irradiation; | 96% |
| Conditions | Yield |
|---|---|
| With 3-chloro-benzenecarboperoxoic acid at 25℃; for 1h; | 95% |
| Conditions | Yield |
|---|---|
| With potassium chloride; sodium sulfite at 85℃; for 4h; Temperature; | 95% |
| Conditions | Yield |
|---|---|
| With silver tetrafluoroborate; 1-(2-bromo-1,1-dimethoxyethyl)benzene at 25℃; for 4h; | 90% |
| (i) HgO, aq. HClO4, (ii) /BRN= 507487/; Multistep reaction; | |
| With tetrafluoroboric acid; HgBF4 | |
| at 138 - 145℃; under 8250.7 Torr; for 1.8h; Irradiation; | 38 % Turnov. |
| at 140℃; under 7500.6 Torr; for 2h; Irradiation; Yield given; |
| Conditions | Yield |
|---|---|
| Stage #1: 2-phenylethanol With sodium hydride In tetrahydrofuran; mineral oil at 0℃; for 1h; Stage #2: methyl iodide In tetrahydrofuran; mineral oil at 0 - 20℃; for 72h; | 86% |
| With aluminum oxide; potassium fluoride In acetonitrile for 43h; | 66% |
| With potassium hydroxide In dimethyl sulfoxide at 20℃; for 2h; | 65% |
| Conditions | Yield |
|---|---|
| With ammonia; calcium In tetrahydrofuran at -33℃; for 2h; | 85% |
| Conditions | Yield |
|---|---|
| With (PPh3)(CO)4MnC(O)CH3; phenylsilane In benzene-d6 for 2h; | 83% |
| With triethylsilane; trimethylsilyl trifluoromethanesulfonate; titanium tetrachloride In dichloromethane at 20℃; for 20h; | 40% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; zirconium (benzyldiethylammoniomethylphosphonate chloride) phosphate In ethanol; water; Petroleum ether at 42℃; for 8h; | 81.3% |
| With sodium hydride In diethyl ether for 20h; Heating; | 60% |
| With sodium hydroxide; tetra-(n-butyl)ammonium iodide |
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Consensus Reports
Specification
The 2-Phenylethyl methyl ether, with the CAS registry number 3558-60-9 and EINECS registry number 222-619-7, has the systematic name of (2-methoxyethyl)benzene. It is a kind of colourless liquid. And the molecular formula of this chemical is C9H12O.
The physical properties of 2-Phenylethyl methyl ether are as following: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 2.14; (5)ACD/BCF (pH 5.5): 24.97; (6)ACD/BCF (pH 7.4): 24.97; (7)ACD/KOC (pH 5.5): 348.3; (8)ACD/KOC (pH 7.4): 348.3; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.493; (14)Molar Refractivity: 42.18 cm3; (15)Molar Volume: 145.1 cm3; (16)Polarizability: 16.72×10-24cm3; (17)Surface Tension: 31.3 dyne/cm; (18)Density: 0.938 g/cm3; (19)Flash Point: 52.5 °C; (20)Enthalpy of Vaporization: 39.19 kJ/mol; (21)Boiling Point: 172.3 °C at 760 mmHg; (22)Vapour Pressure: 1.79 mmHg at 25°C.
Preparation of 2-Phenylethyl methyl ether: This chemical can be prepared by iodomethane and 2-phenyl-ethanol. The reaction will need reagent Na. The reaction time is 2 hours with heating, and the yield is about 42%.
You should be cautious while dealing with this chemical. It is a kind of flammable chemcial, and it also irritates eyes, respiratory system and skin. In addition, if contact with water, it will liberate extremely flammable gases. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O(CCc1ccccc1)C
(2)InChI: InChI=1/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
(3)InChIKey: CQLYXIUHVFRXLT-UHFFFAOYAS
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | 3970mg/kg (3970mg/kg) | Food and Chemical Toxicology. Vol. 20, Pg. 807, 1982. | |
| rat | LD50 | oral | 4100mg/kg (4100mg/kg) | Food and Chemical Toxicology. Vol. 20, Pg. 807, 1982. |