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CAS No.: | 105-13-5 |
---|---|
Name: | 4-Methoxybenzyl alcohol |
Article Data: | 646 |
Molecular Structure: | |
Formula: | C8H10O2 |
Molecular Weight: | 138.166 |
Synonyms: | (4-methoxyphenyl)methanol;Anise alcohol;Benzyl alcohol, p-methoxy-;p-Anisyl alcohol;p-Anisol alcohol;Anisyl alcohol;benzenemethanol, 4-methoxy-;4-Methoxybenzyl alcohol (p-Anisic alcohol, 99.0%);Anisyl Alcohol , Natural;4-Methoxybenzyl alcohol; |
EINECS: | 203-273-6 |
Density: | 1.113 g/mL at 25 °C(lit.) |
Melting Point: | 22-25 °C(lit.) |
Boiling Point: | 259 °C(lit.) |
Flash Point: | 230 °F |
Solubility: | insoluble in water |
Appearance: | clear colourless to yellowish liquid after melting |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 36/37/38-63-62-41-20/21/22 |
Safety: | 26-45-36/37/39 |
PSA: | 29.46000 |
LogP: | 1.18750 |
Conditions | Yield |
---|---|
With trichlorosilane; N,N-dimethyl-formamide In dichloromethane at 0℃; for 6h; | 100% |
Stage #1: 4-methoxy-benzaldehyde With Dimethylphenylsilane; copper(l) chloride In various solvent(s) at 20℃; for 42h; Reduction; Stage #2: With water; toluene-4-sulfonic acid In various solvent(s) at 20℃; Hydrolysis; | 100% |
With tri-n-butyl-tin hydride; phenylboronic acid In dichloromethane at 20℃; for 20h; | 100% |
Conditions | Yield |
---|---|
With pyridine; 3-carboxypyridinium dichromate In dichloromethane for 0.333333h; Product distribution; Ambient temperature; other reagents and ratio of reagents; | 100% |
Conditions | Yield |
---|---|
With methylamine at 60℃; for 10h; | A 100% B n/a |
Conditions | Yield |
---|---|
With methylamine at 60℃; for 10h; | A 100% B n/a |
trimethyl(4-methoxybenzyloxy)silane
4-Methoxybenzyl alcohol
Conditions | Yield |
---|---|
With iodine In methanol microwave irradiation; | 100% |
With bismuth(lll) trifluoromethanesulfonate In methanol at 20℃; for 0.0166667h; | 98% |
With Nafion-H(R); silica gel In hexane at 20℃; for 0.25h; | 98% |
tert-butyl((4-methoxybenzyl)oxy)dimethylsilane
4-Methoxybenzyl alcohol
Conditions | Yield |
---|---|
With iodine In methanol microwave irradiation; | 100% |
With 2,6-disulphated cellulose In methanol at 25℃; for 0.5h; Catalytic behavior; Solvent; Time; Green chemistry; | 97% |
With hafnium tetrakis(trifluoromethanesulfonate) In methanol at 20℃; for 3h; | 97% |
2-(4-methoxy-benzyloxy)-tetrahydro-pyran
4-Methoxybenzyl alcohol
Conditions | Yield |
---|---|
With aluminium trichloride; 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane dichromate; (3,4-dimethoxyphenyl)methanol for 0.0333333h; | 100% |
With sulfuric acid; silica gel In methanol at 20℃; for 0.5h; | 98% |
With methanol at 20℃; for 0.5h; | 98% |
4-Methoxybenzyl alcohol
Conditions | Yield |
---|---|
With water | 100% |
Conditions | Yield |
---|---|
With C56H70Cl3N10Ru2(1+)*F6P(1-); potassium tert-butylate; hydrogen In tetrahydrofuran; dodecane at 70℃; under 37503.8 Torr; for 16h; Inert atmosphere; Glovebox; Autoclave; | 99.8% |
With 2-pyrrolidinon; samarium diiodide Reagent/catalyst; Glovebox; | 99% |
With dimethylsulfide borane complex In 2-methyltetrahydrofuran at 90℃; under 7500.75 Torr; for 0.333333h; Inert atmosphere; Flow reactor; chemoselective reaction; | 99% |
Conditions | Yield |
---|---|
With methanol; potassium permanganate at 25℃; chemoselective reaction; | 99% |
With zirconocene dichloride; diisobutylaluminium hydride In tetrahydrofuran at -20℃; Inert atmosphere; regioselective reaction; | 97% |
Stage #1: p-methoxybenzyl acetate With phenylsilane; fac-[Mn-(xantphos)(CO)3Br] at 100℃; for 6h; Inert atmosphere; Stage #2: With water; sodium hydroxide In methanol at 20℃; Inert atmosphere; | 97% |
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Reported in EPA TSCA Inventory.
The CAS registry number of Anisic alcohol is 105-13-5. Its EINECS registry number is 203-273-6. The IUPAC name is (4-methoxyphenyl)methanol. 4-Methoxybenzyl alcohol is also called p-Anise Alcohol; p-Anisyl alcohol; Methoxybenzenemethanol; 4-methoxy-Benzenemethanol; Benzenemethanol,4-methoxy-; p-methoxy-benzyl alcohol; 4-methoxyphenol; 4-methoxy-1,3-benzothiazol-2-amine. In addition, the molecular formula is C8H10O2. What's more, it is a clear colourless to yellowish liquid after melting. It can be used in organic synthesis and used as a solvent and food flavor.
Physical properties about Anisic alcohol are: (1)ACD/LogP: 0.944; (2)ACD/LogD (pH 5.5): 0.94; (3)ACD/LogD (pH 7.4): 0.94; (4)ACD/BCF (pH 5.5): 3.07; (5)ACD/BCF (pH 7.4): 3.07; (6)ACD/KOC (pH 5.5): 77.76; (7)ACD/KOC (pH 7.4): 77.76; (8)#H bond acceptors: 2 ; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.531; (12)Molar Refractivity: 39.383 cm3; (13)Molar Volume: 127.252 cm3; (14)Polarizability: 15.613 10-24cm3; (15)Surface Tension: 38.7470016479492 dyne/cm; (16)Density: 1.086 g/cm3; (17)Flash Point: 110.271 °C; (18)Enthalpy of Vaporization: 52.47 kJ/mol; (19)Boiling Point: 258.999 °C at 760 mmHg; (20)Vapour Pressure: 0.00700000021606684 mmHg at 25°C
Preparation of Anisic alcohol: it can be prepared by anise, methanal and sodium hydroxide in the presence of ethanol through cannizzaro reaction. After the reaction, through a series of extraction by benzene, acidification by acetic acid, neutralization by sodium hydrogen carbonate, washing, distillation and vacuum distillation you can get the desired product.
Uses of Anisic alcohol: it can be used to get 4-methoxy-benzaldehyde and 4-methoxy-benzonitrile. This reaction will need reagents aq. NH3, NiSO4-K2S2O8 and NaOH, and solvent H2O. The reaction time is 1.5 hours with ambient temperature. The yield is about 8%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In addition, it may has risk of impaired fertility and harm to the unborn child. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.).
You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccc(CO)cc1;
(2)InChI: InChI=1/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3;
(3)InChIKey: MSHFRERJPWKJFX-UHFFFAOYAE;
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 1600uL/kg (1.6mL/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948. | |
mouse | LD50 | skin | > 10mL/kg (10mL/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948. | |
rabbit | LD50 | skin | 3gm/kg (3000mg/kg) | Food and Cosmetics Toxicology. Vol. 12, Pg. 825, 1974. | |
rat | LD50 | oral | 1200uL/kg (1.2mL/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948. |