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Cas Database |
| Name |
3',4'-Methylenedioxyacetophenone |
EINECS | 221-613-1 |
| CAS No. | 3162-29-6 | Density | 1.242 g/cm3 |
| PSA | 35.53000 | LogP | 1.61790 |
| Solubility | Slightly soluble in water. | Melting Point |
87-89 °C(lit.) |
| Formula | C9H8O3 | Boiling Point | 294.6 °C at 760 mmHg |
| Molecular Weight | 164.161 | Flash Point | 122.8 °C |
| Transport Information | N/A | Appearance | Beige solid. |
| Safety | 37/39-26-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Acetophenone,3,4-methylenedioxy- (3CI);Acetophenone, 3',4'-(methylenedioxy)- (6CI,7CI,8CI);1-(1,3-Benzodioxol-5-yl)ethanone;1-(Benz[d][1,3]dioxol-5-yl)ethanone;1-(Benzodioxol-5-yl)ethanone;1-Acetyl-3,4-(methylenedioxy)benzene;3,4-(Methylenedioxy)phenyl methyl ketone;3',4'-(Methylenedioxy)acetophenone;5-Acetyl-1,3-benzodioxole;Acetopiperone;Moskachan A;NSC 21866; |
Article Data | 75 |
3',4'-Methylenedioxyacetophenone Synthetic route
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid at 20℃; for 1.5h; Friedel-Crafts Acylation; | 98% |
| at 120℃; Friedel-Crafts Acylation; | 90% |
| With diatomite-solid acid catalyst In 1,2-dichloro-ethane at 80℃; for 6h; Time; Friedel-Crafts Acylation; | 90.3% |
| Conditions | Yield |
|---|---|
| In nitrobenzene at 80℃; Friedel-Crafts Acylation; | 96% |
- 6329-73-3, 91613-73-9, 120523-14-0
1-benzo[1,3]dioxol-5-yl-ethanol
- 3162-29-6
1-(benzo[d][1,3]dioxol-6-yl)ethanone
| Conditions | Yield |
|---|---|
| With 2,2'-bipyridinium chlorochromate In dichloromethane for 3.5h; | 95% |
| With Dess-Martin periodane In dichloromethane at 0 - 20℃; for 16h; Inert atmosphere; | 84% |
| With potassium phosphate; copper(l) iodide; 1,10-Phenanthroline In 1,4-dioxane at 80℃; Solvent; Time; Schlenk technique; | 81% |
- 121734-64-3
1-benzo[1,3]dioxol-5-yl-ethylamine
- 3162-29-6
1-(benzo[d][1,3]dioxol-6-yl)ethanone
| Conditions | Yield |
|---|---|
| With 4-phenylnaphthalene-1,2-dione In acetonitrile at 80℃; for 36h; | 95% |
| Conditions | Yield |
|---|---|
| With indium(III) tosylate In dodecane; nitromethane for 2.5h; Friedel-Crafts Acylation; Schlenk technique; Reflux; | 94% |
| With 10percent AlCl3 on polystyrene In dichloromethane at 45℃; Friedel-Crafts Acylation; | 94% |
| With diatomite-solid acid catalyst In 1,2-dichloro-ethane at 80℃; for 6h; Friedel-Crafts Acylation; | 71.5% |
| With carbon disulfide; aluminium trichloride at -15℃; | |
| With aluminum (III) chloride In dichloromethane at -50℃; for 2h; Friedel-Crafts Acylation; Sealed tube; Inert atmosphere; |
- 147030-72-6
benzo[1,3]dioxole-5-carboxylic acid methoxymethylamide
- 3162-29-6
1-(benzo[d][1,3]dioxol-6-yl)ethanone
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 0 - 20℃; for 2h; Inert atmosphere; | 93% |
| Conditions | Yield |
|---|---|
| Stage #1: isosafrole With N-iodo-succinimide; cetyltrimethylammonim bromide In 1,4-dioxane; water at 115℃; for 0.25h; Microwave irradiation; Stage #2: With dipyridinium dichromate; acetic acid In 1,4-dioxane; water at 115℃; for 0.25h; Microwave irradiation; | 86% |
- 75-16-1
methylmagnesium bromide
- 147030-72-6
benzo[1,3]dioxole-5-carboxylic acid methoxymethylamide
- 3162-29-6
1-(benzo[d][1,3]dioxol-6-yl)ethanone
| Conditions | Yield |
|---|---|
| With benzotriazol-1-ol In tetrahydrofuran; diethyl ether at 0℃; for 1h; | 85% |
| Conditions | Yield |
|---|---|
| Stage #1: piperonal; methylmagnesium bromide In tetrahydrofuran at 0℃; Green chemistry; Stage #2: With [bis(acetoxy)iodo]benzene at 0 - 20℃; Green chemistry; | 80% |
| Conditions | Yield |
|---|---|
| With diatomite-solid acid catalyst In 1,2-dichloro-ethane at 80℃; for 6h; Friedel-Crafts Acylation; | 76% |
3',4'-Methylenedioxyacetophenone Specification
The Ethanone,1-(1,3-benzodioxol-5-yl)-, with CAS registry number 3162-29-6, belongs to the following product categories: (1)Aromatic Acetophenones & Derivatives (substituted); (2)Adehydes, Acetals & Ketones; (3)C9; (4)Carbonyl Compounds; (5)Ketones. It has the systematic name of 1-(1,3-benzodioxol-5-yl)ethanone. This chemical is a kind of beige crystalline powder.
Physical properties of Ethanone,1-(1,3-benzodioxol-5-yl)-: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.19; (6)ACD/BCF (pH 7.4): 13.19; (7)ACD/KOC (pH 5.5): 220.55; (8)ACD/KOC (pH 7.4): 220.55; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 42.44 cm3; (15)Molar Volume: 132.1 cm3; (16)Polarizability: 16.82×10-24cm3; (17)Surface Tension: 48 dyne/cm; (18)Enthalpy of Vaporization: 53.42 kJ/mol; (19)Vapour Pressure: 0.00161 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-benzo[1,3]dioxol-5-yl-ethanol. This reaction will need reagent Jones reagent.
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Uses of Ethanone,1-(1,3-benzodioxol-5-yl)-: it can be used to produce 1-(6-nitro-benzo[1,3]dioxol-5-yl)-ethanone. This reaction will need reagent cc. HNO3. The reaction time is 1 hour(s) with reaction temperature of 10 - 15 ℃. The yield is about 68%.
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When you are using this chemical, please be cautious about it as the following:
The Ethanone,1-(1,3-benzodioxol-5-yl)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact 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=C(c1ccc2OCOc2c1)C
(2)InChI: InChI=1/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3
(3)InChIKey: BMHMKWXYXFBWMI-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3
(5)Std. InChIKey: BMHMKWXYXFBWMI-UHFFFAOYSA-N
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