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Cas Database |
| Name |
3,4-(Methylenedioxy)propiophenone |
EINECS | 248-937-6 |
| CAS No. | 28281-49-4 | Density | 1.198 g/cm3 |
| PSA | 35.53000 | LogP | 2.00800 |
| Solubility | N/A | Melting Point |
34-36 °C |
| Formula | C10H10O3 | Boiling Point | 306.4 °C at 760 mmHg |
| Molecular Weight | 178.188 | Flash Point | 130.1 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 26-37 | Risk Codes | 33 |
| Molecular Structure |
|
Hazard Symbols | Xn |
| Synonyms |
Propiophenone,3',4'-(methylenedioxy)- (6CI,7CI,8CI);1-(Benz[d][1,3]dioxol-5-yl)propan-1-one;3,4-Methylenedioxyphenyl ethyl ketone;3,4-Methylenedioxypropiophenone;5-Propanoyl-1,3-benzodioxole;NSC 29484; |
Article Data | 40 |
3,4-(Methylenedioxy)propiophenone Synthetic route
| Conditions | Yield |
|---|---|
| With NaY-supported PhI(OAc)2 at 130℃; for 0.0833333h; Solvent; Concentration; Temperature; Time; Microwave irradiation; | A 91% B 9% |
- 6890-30-8
1-piperonyl-1-propanol
- 28281-49-4
3,4-methylenedioxypropiophenone
| Conditions | Yield |
|---|---|
| With pyridinium chlorochromate In dichloromethane at 20℃; for 16h; | 89% |
| With pyridinium chlorochromate In dichloromethane at 20℃; for 16h; | 89% |
| With chromium(VI) oxide; sulfuric acid In water; acetone at 0 - 20℃; for 3h; | 64.06% |
| With potassium dichromate | |
| With pyridinium chlorochromate In dichloromethane at 20℃; for 6h; |
- 274-09-9
Methylenedioxybenzene
- 123-62-6
propionic acid anhydride
- 28281-49-4
3,4-methylenedioxypropiophenone
| Conditions | Yield |
|---|---|
| With methanesulfonic acid at 0 - 5℃; for 4h; Concentration; | 89% |
| perchloric acid at 0 - 20℃; for 3h; | 34.5 g |
| With aluminum (III) chloride; carbonic acid dimethyl ester at 20℃; Friedel-Crafts Acylation; | |
| With trifluoroacetic acid In dichloromethane at 0 - 20℃; for 24h; |
| Conditions | Yield |
|---|---|
| With pivalaldehyde In tetrahydrofuran at 0 - 20℃; for 2h; Inert atmosphere; | 82% |
| Conditions | Yield |
|---|---|
| With pivalaldehyde; lithium chloride; magnesium bromide In tetrahydrofuran; toluene at 0 - 20℃; for 2h; Inert atmosphere; | 80% |
- 57961-85-0
2-Bromo-1-<3,4-(methylenedioxy)phenyl>-1-propanol
- 28281-49-4
3,4-methylenedioxypropiophenone
| Conditions | Yield |
|---|---|
| With potassium carbonate; palladium diacetate; tris-(o-tolyl)phosphine In benzene at 80℃; for 3h; | 75% |
| With potassium carbonate; palladium diacetate; tris-(o-tolyl)phosphine In benzene at 100℃; for 5h; | 75% |
- 94-58-6
dihydrosafrole
- 28281-49-4
3,4-methylenedioxypropiophenone
| Conditions | Yield |
|---|---|
| With formic acid; water; 2,3-dicyano-5,6-dichloro-p-benzoquinone In 1,4-dioxane at 110 - 120℃; for 0.266667h; microwave irradiation; | 73% |
| Conditions | Yield |
|---|---|
| Stage #1: ethylmagnesium bromide; piperonylonitrile In tetrahydrofuran at 20℃; Cooling with ice; Stage #2: With sulfuric acid; water In tetrahydrofuran Cooling with ice; | 73% |
- 4043-71-4
isosafrole
A
- 4676-39-5
1-(1,3-benzodioxol-5-yl)-2-propanone
B
- 28281-49-4
3,4-methylenedioxypropiophenone
| Conditions | Yield |
|---|---|
| With oxygen; copper(l) chloride; palladium dichloride In water; N,N-dimethyl-formamide at 50℃; for 10h; | A 18% B 66% |
| With oxygen; copper(l) chloride; palladium dichloride In water; N,N-dimethyl-formamide at 50℃; for 10h; Product distribution; Reagents; | A 60% B 18% |
- 5208-87-7
1'-hydroxysafrole
- 28281-49-4
3,4-methylenedioxypropiophenone
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In tetrahydrofuran at 20℃; Schlenk technique; Inert atmosphere; | 65% |
3,4-(Methylenedioxy)propiophenone Specification
The 1-Propanone,1-(1,3-benzodioxol-5-yl)- is an organic compound with the formula C10H10O3. The IUPAC name of this chemical is 1-(1,3-benzodioxol-5-yl)propan-1-one. With the CAS registry number 28281-49-4, it is also named as 3',4'-Methylenedioxypropiophenone. The product's categories are Adehydes, Acetals & Ketones. Besides, it should be stored in a closed cool and dry place.
Physical properties about 1-Propanone,1-(1,3-benzodioxol-5-yl)- are: (1)ACD/LogP: 2.31; (2)ACD/LogD (pH 5.5): 2.31; (3)ACD/LogD (pH 7.4): 2.31; (4)ACD/BCF (pH 5.5): 33.43; (5)ACD/BCF (pH 7.4): 33.43; (6)ACD/KOC (pH 5.5): 429.1; (7)ACD/KOC (pH 7.4): 429.1; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 35.53 Å2; (11)Index of Refraction: 1.546; (12)Molar Refractivity: 47.07 cm3; (13)Molar Volume: 148.6 cm3; (14)Polarizability: 18.66×10-24cm3; (15)Surface Tension: 46.2 dyne/cm; (16)Density: 1.198 g/cm3; (17)Flash Point: 130.1 °C; (18)Enthalpy of Vaporization: 54.7 kJ/mol; (19)Boiling Point: 306.4 °C at 760 mmHg; (20)Vapour Pressure: 0.000771 mmHg at 25°C.
Preparation: this chemical can be prepared by benzo[1,3]dioxole and propaionyl chloride. This reaction will need reagent SnCl4 and solvent CH2Cl2. The reaction time is 60 min with reaction temperature of 20 °C. The yield is about 58%.
Uses of 1-Propanone,1-(1,3-benzodioxol-5-yl)-: it can be used to produce 5-(1-methoxy-propyl)-benzo[1,3]dioxole at temperature of 20 °C. It will need reagent NaBH4 with reaction time of 30 min. The yield is about 81%.
When you are using this chemical, please be cautious about it as the following:
This chemical is danger of cumulative effects. When you are using it, wear suitable gloves. In case of 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)CC
(2)InChI: InChI=1/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5H,2,6H2,1H3
(3)InChIKey: RVBJGSPBFIUTTR-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5H,2,6H2,1H3
(5)Std. InChIKey: RVBJGSPBFIUTTR-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 2150mg/kg (2150mg/kg) | Pharmaceutical Chemistry Journal Vol. 21, Pg. 341, 1987. |
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