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CAS No.: | 103-73-1 |
---|---|
Name: | Phenetole |
Article Data: | 189 |
Molecular Structure: | |
Formula: | C8H10O |
Molecular Weight: | 122.167 |
Synonyms: | Phenoxyethane;Phenyl ethyl ether;Phenetole;Phenetole(8CI);Ethoxybenzene;Ethyl phenyl ether;NSC 406706;Phenetol;1-Phenyl ethyl alcohol;1-Phenyl ethyl alcohol;1-Phenyl ethyl alcohol;Ethoxybenzene;phenyl ethyl alcohol; |
EINECS: | 203-139-7 |
Density: | 0.94 g/cm3 |
Melting Point: | - 30 °C(lit.) |
Boiling Point: | 169.8 °C at 760 mmHg |
Flash Point: | 55 °C |
Solubility: | practically insoluble in water |
Appearance: | clear colourless to very slightly yellow liquid |
Hazard Symbols: | F, C |
Risk Codes: | 10-34-11 |
Safety: | 24/25-45-36/37/39-26-16 |
Transport Information: | UN 1993 3/PG 3 |
PSA: | 9.23000 |
LogP: | 2.08530 |
Conditions | Yield |
---|---|
With potassium carbonate at 180℃; for 2h; Autoclave; | 100% |
With Magnesium-Aluminum layered double oxides catalyst at 149.84℃; under 760.051 Torr; for 12h; Autoclave; Inert atmosphere; Irradiation; Green chemistry; | 91% |
With N,N'-dimethylimidazolium-2-carboxylate In acetonitrile at 170℃; for 1.33333h; Temperature; Microwave irradiation; Green chemistry; | 90 %Spectr. |
Conditions | Yield |
---|---|
With sodium hydroxide; N-butyl-N,N-dimethyl-(α-phenyl)ethylammonium bromide In 1,2-dichloro-ethane for 6h; Heating; | 99% |
With potassium carbonate at 60℃; for 5h; Williamson synthesis; | 87% |
3-Dimethylamino-1-propanol
Diethyl carbonate
phenol
A
N,N-dimethyl-3-phenoxypropan-1-amine
B
Phenetole
Conditions | Yield |
---|---|
With potassium carbonate In acetonitrile at 200℃; for 8h; Autoclave; | A 99% B n/a |
Conditions | Yield |
---|---|
With potassium hydroxide; DCH-18-crown-6 immobilized on 2-vinylpyridine-styrene copolymer In chloroform for 6h; Heating; | 97% |
With 1-butyl-3-methylimidazolium hydroxide at 70℃; for 2h; | 80% |
With sodium hydride In tetrahydrofuran for 16h; | 60% |
Conditions | Yield |
---|---|
With 1,1,2,2-tetraphenyldisilane; azobisisobutyronitrile In ethanol for 14h; Heating; | 97% |
With 2,2'-azobis(isobutyronitrile); 1,1,2,2-tetraphenyldisilane In ethanol for 14h; Product distribution; Heating; other reagent, various amounts of initiator; | 97% |
With cetyltrimethylammonium bromide micelle; zinc In water Heating; | 85% |
diethyl ether
2-methoxy-1,3-dimethylbenzene
benzylium cation
A
1,3-Dimethyl-2-(phenylmethoxy)benzene
B
Phenetole
Conditions | Yield |
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at 25℃; Product distribution; Mechanism; nuclear decay of tritium atom; | A 3% B 94% C n/a |
Phenetole
Conditions | Yield |
---|---|
With triethylsilane; tris(pentafluorophenyl)borate In dichloromethane at 20℃; for 12h; Glovebox; | 94% |
Conditions | Yield |
---|---|
With oxygen In ethanol at 80℃; for 0.5h; | 93% |
With trimethylsilyl trifluoromethanesulfonate In ethanol 1) 1 h, 0 deg C 2) 1 h, r.t.; | 82 % Chromat. |
With trimethylsilyl trifluoromethanesulfonate In ethanol Product distribution; 1) 1 h, 0 deg C 2) 1 h, r.t., other solvent or with AgOTf; other α,β-unsaturated cyclohexenones: dehydrogenative aromatization; | 82 % Chromat. |
Conditions | Yield |
---|---|
With Triethoxysilane; C20H24N4Ni; sodium t-butanolate In toluene at 80℃; for 5h; Kumada Cross-Coupling; Inert atmosphere; Schlenk technique; | 91% |
With C22H28IrN2O2(1+)*CF3O3S(1-) In [D3]acetonitrile at 25℃; for 0.333333h; UV-irradiation; | 24% |
With air; triethyl borane; bis[4-(2-methoxyethoxy)phenyl]silane In tetrahydrofuran; ethanol at 20℃; for 4h; Reduction; | 6% |
Conditions | Yield |
---|---|
With 2-chloro-4,6-dimethoxy-1 ,3,5-triazine In acetone Reflux; | 90% |
The Phenetole, with the CAS registry number 103-73-1 and EINECS registry number 203-139-7, has the systematic name and IUPAC name of ethoxybenzene. It is also called Ethyl phenyl ether. And the molecular formula of this chemical is C8H10O. It is a kind of clear colourless to very slightly yellow liquid, and has the same properties as some other ethers, such as volatility, explosive vapors, and the ability to form peroxides. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.
The physical properties of Phenetole are as following: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.67; (4)ACD/LogD (pH 7.4): 2.67; (5)ACD/BCF (pH 5.5): 62.43; (6)ACD/BCF (pH 7.4): 62.43; (7)ACD/KOC (pH 5.5): 671.06; (8)ACD/KOC (pH 7.4): 671.06; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.489; (14)Molar Refractivity: 37.56 cm3; (15)Molar Volume: 129.9 cm3; (16)Polarizability: 14.89×10-24cm3; (17)Surface Tension: 29.8 dyne/cm; (18)Density: 0.94 g/cm3; (19)Flash Point: 55 °C; (20)Enthalpy of Vaporization: 38.96 kJ/mol; (21)Boiling Point: 169.8 °C at 760 mmHg; (22)Vapour Pressure: 2.01 mmHg at 25°C.
Preparation and uses of Phenetole: It can be prepared by Phenol sodium and ethyl bromide. Dissolve phenol in the sodium alkoxide solution, and cool down to below 20°C. Add ethyl bromide slowly, and reflux for 3 hours. Recycle the ethanol and filter to wipe off the generated sodium bromide, and you can get the crude product. In addition, Phenetole is usually used in the organic, and also used for the determination of aromatic orthophosphorous acid.
You can still convert the following datas into molecular structure:
(1)SMILES: O(c1ccccc1)CC
(2)InChI: InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3
(3)InChIKey: DLRJIFUOBPOJNS-UHFFFAOYAS
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
guinea pig | LD50 | oral | 3gm/kg (3000mg/kg) | "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2A, Pg. 2526, 1981. | |
mouse | LD50 | oral | 2200mg/kg (2200mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT | Journal of Pharmacology and Experimental Therapeutics. Vol. 88, Pg. 400, 1946. |
rat | LDLo | subcutaneous | 3500mg/kg (3500mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: TREMOR LIVER: FATTY LIVER DEGERATION | Revue Medicale de la Suisse Romande. Vol. 15, Pg. 561, 1895. |