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Cas Database |
| Name |
Paeonol |
EINECS | 209-012-2 |
| CAS No. | 552-41-0 | Density | 1.158 g/cm3 |
| PSA | 46.53000 | LogP | 1.60340 |
| Solubility | N/A | Melting Point |
48-50 °C(lit.) |
| Formula | C9H10O3 | Boiling Point | 301.9 °C at 760 mmHg |
| Molecular Weight | 166.177 | Flash Point | 122.3 °C |
| Transport Information | N/A | Appearance | white to beige crystalline powder |
| Safety | 26-28-36/37/39-45 | Risk Codes | 20/21/22-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi, Xn
|
| Synonyms |
Acetophenone,2'-hydroxy-4'-methoxy- (7CI,8CI);Peonol (6CI);1-(2-Hydroxy-4-methoxyphenyl)ethan-1-one;1-(4-Methoxy-2-hydroxyphenyl)ethanone;2-Acetyl-5-methoxyphenol;2-Hydroxy-4-methoxyphenyl methyl ketone;2'-Hydroxy-4'-methoxyacetophenone;4-O-Methylresacetophenone;4'-Methoxy-2'-hydroxyacetophenone;Resacetophenone 4-O-methyl ether; |
Article Data | 125 |
Paeonol Synthetic route
- 89-84-9
2',4'-dihydroxy-4-acetophenone
- 74-88-4
methyl iodide
- 552-41-0
1-(2-hydroxy-4-methoxyphenyl)ethanone
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetone at 80℃; for 6h; | 95% |
| With potassium carbonate In acetone Inert atmosphere; regioselective reaction; | 94% |
| With potassium carbonate In acetone for 22h; Heating; | 92% |
- 186581-53-3, 908094-01-9
diazomethane
- 89-84-9
2',4'-dihydroxy-4-acetophenone
- 552-41-0
1-(2-hydroxy-4-methoxyphenyl)ethanone
| Conditions | Yield |
|---|---|
| In methanol; diethyl ether Methylation; | 95% |
| In methanol; diethyl ether | 90% |
| Conditions | Yield |
|---|---|
| With aluminum (III) chloride In dichloromethane at -5 - 25℃; | 93% |
| With aluminium(III) iodide; N,N-dimethyl-formamide dimethyl acetal In acetonitrile at 80℃; for 18h; | 80% |
| With aluminium(III) iodide; N,N-dimethyl-formamide dimethyl acetal In acetonitrile at 80℃; for 18h; | 80% |
| With aluminium trichloride; benzene at 100 - 110℃; | |
| With aluminium trichloride; benzene |
- 89-84-9
2',4'-dihydroxy-4-acetophenone
- 77-78-1
dimethyl sulfate
- 552-41-0
1-(2-hydroxy-4-methoxyphenyl)ethanone
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetone for 0.333333h; Reflux; | 93% |
| With potassium carbonate In acetone at 20℃; for 5h; | 91% |
| Stage #1: 2',4'-dihydroxy-4-acetophenone With potassium carbonate In acetone for 0.166667h; Stage #2: dimethyl sulfate In acetone at 20℃; for 12h; | 88% |
- 552-41-0
1-(2-hydroxy-4-methoxyphenyl)ethanone
| Conditions | Yield |
|---|---|
| With C6H4MoNO7(1-)*C19H42N(1+); oxygen In water at 100℃; for 20h; Green chemistry; chemoselective reaction; | 93% |
- 462610-98-6
1-(2-((tert-butyldimethylsilyl)oxy)-4-methoxyphenyl)ethan-1-one
- 552-41-0
1-(2-hydroxy-4-methoxyphenyl)ethanone
| Conditions | Yield |
|---|---|
| With N,N,N',N'-tetramethylguanidine In acetonitrile at 20℃; for 0.333333h; | 90% |
- 89691-67-8
1-(2-bromo-4-methoxyphenyl)ethanone
- 552-41-0
1-(2-hydroxy-4-methoxyphenyl)ethanone
| Conditions | Yield |
|---|---|
| Stage #1: 1-(2-bromo-4-methoxyphenyl)ethanone With copper(l) iodide; tetra(n-butyl)ammonium hydroxide In water at 60℃; for 24h; Inert atmosphere; Sealed tube; Stage #2: With hydrogenchloride In water; ethyl acetate at 20℃; for 2h; Inert atmosphere; chemoselective reaction; | 89% |
- 67-68-5
dimethyl sulfoxide
- 616892-31-0
dithiocarbonic acid ethyl ester [2-(2-hydroxy-4-methoxy-phenyl)-2-oxo-ethyl] ester
- 552-41-0
1-(2-hydroxy-4-methoxyphenyl)ethanone
| Conditions | Yield |
|---|---|
| Stage #1: dimethyl sulfoxide With ferrous(II) sulfate heptahydrate; dihydrogen peroxide at 5 - 10℃; for 0.5h; Stage #2: dithiocarbonic acid ethyl ester [2-(2-hydroxy-4-methoxy-phenyl)-2-oxo-ethyl] ester at 5 - 20℃; for 2.5h; | 88% |
| Conditions | Yield |
|---|---|
| With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran Cooling with ice; | 86.72% |
| Conditions | Yield |
|---|---|
| With zirconium(IV) chloride In dichloromethane for 48h; Ambient temperature; | 85% |
| With aluminum (III) chloride at 150℃; for 3.5h; | 75% |
| With hafnium(IV) trifluoromethanesulfonate In nitromethane; toluene at 100℃; for 6h; | 53% |
Paeonol Specification
1. Introduction of Paeonol
Paeonol , with CAS number of 552-41-0, can be called 1-(2-Hydroxy-4-methoxyphenyl)ethan-1-one ; 1-(2-Hydroxy-4-methoxyphenyl)ethanone ; 1-(4-Methoxy-2-hydroxyphenyl)ethanone ; 2-Acetyl-5-methoxyphenol ; 2-Hydroxy-4-methoxyphenyl methyl ketone ; 2'-Hydroxy-4'-methoxyacetophenone ; 4-O-Methylresacetophenone ; Resacetophenone 4-O-methyl ether . It is a white to beige crystalline powder, Paeonol (CAS NO.552-41-0)can be used as analgesic.
2.Properties of Paeonol
(1) H bond acceptors: 3 (2) H bond donors: 1 (3) Freely Rotating Bonds: 3
(4) Polar Surface Area: 35.53Å2 (5) Index of Refraction: 1.537 (6) Molar Refractivity: 44.84 cm3
(7) Molar Volume: 143.3 cm3 (8) Surface Tension: 41.5 dyne/cm (9) Density: 1.158 g/cm3
(10) Flash Point: 122.3 °C (11) Enthalpy of Vaporization: 56.38 kJ/mol (12) Boiling Point: 301.9 °C at 760 mmHg
(13) Vapour Pressure: 0.00057 mmHg at 25°C (14) Melting point: 48-50 °C
3.Stucture descriptors of Paeonol
IUPAC Name: 1-(2-hydroxy-4-methoxyphenyl)ethanone
InChI: InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
InChIKey: UILPJVPSNHJFIK-UHFFFAOYSA-N
Canonical SMILES : CC(=O)C1=C(C=C(C=C1)OC)O
4.Safety information of Paeonol
Hazard Codes: 
Xn,
Xi
Risk Statements: 20/21/22-36/37/38
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-28-36/37/39-45
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S28:After contact with skin, wash immediately with plenty of soap-suds.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
WGK Germany: 3
RTECS: RT1215000
Hazard Note: Irritant
5. Toxicity data of Paeonol
| 1. | orl-mus LD50:3430 mg/kg | YKKZAJ Yakugaku Zasshi. Journal of Pharmacy. 89 (1969),1205. | ||
| 2. | ipr-mus LD50:781 mg/kg | YKKZAJ Yakugaku Zasshi. Journal of Pharmacy. 89 (1969),1205. | ||
| 3. | ivn-mus LD50:196 mg/kg | YKKZAJ Yakugaku Zasshi. Journal of Pharmacy. 89 (1969),1205. |
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