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Cas Database |
| Name |
3,4-(Methylenedioxy)phenylacetic acid |
EINECS | 220-679-9 |
| CAS No. | 2861-28-1 | Density | 1.407 g/cm3 |
| PSA | 55.76000 | LogP | 1.04240 |
| Solubility | Soluble in water (partly), ethanol, and methanol. | Melting Point |
125-129 °C(lit.) |
| Formula | C9H8O4 | Boiling Point | 340.6 °C at 760 mmHg |
| Molecular Weight | 180.16 | Flash Point | 142.4 °C |
| Transport Information | N/A | Appearance | beige to pale yellow micro-crystalline powder |
| Safety | 26-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Aceticacid, [3,4-(methylenedioxy)phenyl]- (6CI,7CI,8CI);(3,4-Methylenedioxy)phenylacetic acid;(Benzodioxol-5-yl)acetic acid;2-(1,3-Benzodioxol-5-yl)acetic acid;2-(3,4-Methylenedioxyphenyl)acetic acid;2-(Benzo[d][1,3]dioxol-5-yl)acetic acid;3,4-(Methylenedioxy)benzene-1-aceticacid;Homopiperonylic acid;NSC 119057;NSC 14364;Piperonylacetic acid; |
Article Data | 36 |
3,4-(Methylenedioxy)phenylacetic acid Synthetic route
| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol Hydrolysis; | 100% |
| Conditions | Yield |
|---|---|
| Stage #1: benzo[1,3]dioxol-5-yl-acetic acid methyl ester With potassium hydroxide; water In methanol for 3h; Heating / reflux; Stage #2: With hydrogenchloride In water pH=1; | 99% |
| With 20percent aq. KOH In methanol for 3h; Heating; | 97% |
- 27738-46-1
3,4-(methylenedioxy)mandelic acid
- 2861-28-1
1,3-benzodioxole-5-acetic acid
| Conditions | Yield |
|---|---|
| With phosphonic Acid; methanesulfonic acid; sodium iodide In water at 40℃; for 48h; Inert atmosphere; | 98.4% |
- 79054-42-5
((E)-2-Benzo[1,3]dioxol-5-yl-1-dimethylamino-vinyl)-phosphonic acid diethyl ester
- 2861-28-1
1,3-benzodioxole-5-acetic acid
| Conditions | Yield |
|---|---|
| With hydrogen bromide at 100℃; for 0.166667h; | 95% |
| With water; hydrogen bromide at 100℃; for 0.166667h; Inert atmosphere; | 95% |
- 2861-28-1
1,3-benzodioxole-5-acetic acid
| Conditions | Yield |
|---|---|
| With sodium hypochlorite In acetonitrile at 20℃; for 3.5h; | 88% |
- 26664-86-8
(benzo[1,3]dioxol-5-yl)acetic acid ethyl ester
- 2861-28-1
1,3-benzodioxole-5-acetic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In tetrahydrofuran for 1.5h; Ambient temperature; | 87% |
| Conditions | Yield |
|---|---|
| With jones reagent In acetone at 0℃; | 75% |
- 124-38-9
carbon dioxide
- 112101-21-0
1-(benzo[d][1,3]dioxol-5-yl)-N,N,N-trimethylmethanammonium iodide
- 2861-28-1
1,3-benzodioxole-5-acetic acid
| Conditions | Yield |
|---|---|
| Stage #1: carbon dioxide; N,N,N-trimethyl-(3',4'-methylenedioxyphenyl)methylammonium iodide With manganese; 2,9-dibutyl-4,7-dimethyl-1,10-phenanthroline; nickel(II) bromide diethylene glycol dimethyl ether In N,N-dimethyl-formamide at 90℃; under 760.051 Torr; for 72h; Schlenk technique; Stage #2: With hydrogenchloride In water; N,N-dimethyl-formamide at 20℃; Schlenk technique; chemoselective reaction; | 70% |
| Conditions | Yield |
|---|---|
| With potassium permanganate; tetradecyldimethylbenzylammonium chloride dihydrate; acetic acid In water; acetone; benzene for 72h; cooling; | 58% |
| With permanganate(VII) ion | |
| Multi-step reaction with 2 steps 1: 1.) O3/O2, 2.) Zn, CH3COOH / 1.) CH3COOH, 0 deg C, 2.) 0 deg C, 2 h 2: 75 percent / Jones reagent / acetone / 0 °C View Scheme |
- 62396-98-9
benzo[1,3]dioxol-5-yl-oxo-acetic acid
- 2861-28-1
1,3-benzodioxole-5-acetic acid
| Conditions | Yield |
|---|---|
| Stage #1: benzo[1,3]dioxol-5-yl-oxo-acetic acid With hydrazine hydrate; potassium hydroxide at 0 - 110℃; Stage #2: With hydrogenchloride at 0℃; pH=3 - 4; | 45% |
3,4-(Methylenedioxy)phenylacetic acid Specification
The 3,4-(Methylenedioxy)phenylacetic acid, with the CAS registry number 2861-28-1, is also known as (Benzodioxol-5-yl)acetic acid. It belongs to the product categories of Aromatic Phenylacetic Acids and Derivatives; Organic acids. Its EINECS number is 220-679-9. This chemical's molecular formula is C9H8O4 and formula weight is 180.16. What's more, its IUPAC name is 2-(1,3-benzodioxol-5-yl)acetic acid.
Physical properties of 3,4-(Methylenedioxy)phenylacetic acid are: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.15; (4)ACD/LogD (pH 7.4): -1.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 7.95; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 44.76 Å2; (11)Index of Refraction: 1.595; (12)Molar Refractivity: 43.52 cm3; (13)Molar Volume: 128 cm3; (14)Surface Tension: 63.1 dyne/cm; (15)Density: 1.406 g/cm3; (16)Flash Point: 142.4 °C; (17)Enthalpy of Vaporization: 61.65 kJ/mol; (18)Boiling Point: 340.6 °C at 760 mmHg; (19)Vapour Pressure: 3.29E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by benzo[1,3]dioxol-5-yl-acetic acid ethyl ester at the ambient temperature. This reaction will need reagent 1N NaOH and solvent tetrahydrofuran with the reaction time of 1.5 hours. The yield is about 87%.
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Uses of 3,4-(Methylenedioxy)phenylacetic acid: it can be used to produce tetrahydrofuran at the temperature of 25 - 30 °C. It will need reagent borane dimethylsulfide complex and solvent tetrahydrofuran with the reaction time of 1.25 hours. The yield is about 100%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1OC2=C(O1)C=C(C=C2)CC(=O)O
(2)InChI: InChI=1S/C9H8O4/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H,10,11)
(3)InChIKey: ODVLMCWNGKLROU-UHFFFAOYSA-N
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