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| CAS No.: | 326-59-0 |
|---|---|
| Name: | BENZO[1,3]DIOXOL-5-YL-ACETIC ACID METHYL ESTER |
| Article Data: | 31 |
| Molecular Structure: | |
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| Formula: | C10H10O4 |
| Molecular Weight: | 194.187 |
| Synonyms: | Benzo[1,3]dioxol-5-yl-acetic acid m; ethyl ester;Methyl 2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)acetate;Methyl 2-(2H-1,3-benzodioxol-5-yl)acetate;Methyl 1,3-benzodioxol-5-ylacetate;Methyl homopiperonylate;AC1L6GDL;AC1Q5ZUH; |
| Density: | 1.265 g/cm3 |
| Boiling Point: | 278.3 °C at 760 mmHg |
| Flash Point: | 120 °C |
| PSA: | 44.76000 |
| LogP: | 1.13080 |
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diazomethane
- 2861-28-1
1,3-benzodioxole-5-acetic acid
- 326-59-0
benzo[1,3]dioxol-5-yl-acetic acid methyl ester
| Conditions | Yield |
|---|---|
| In 1,4-dioxane; diethyl ether | 100% |
- 67-56-1
methanol
- 2861-28-1
1,3-benzodioxole-5-acetic acid
- 326-59-0
benzo[1,3]dioxol-5-yl-acetic acid methyl ester
| Conditions | Yield |
|---|---|
| With acetyl chloride In various solvent(s) | 100% |
| With oxalyl dichloride at 0℃; | 95% |
| With oxalyl dichloride at 0℃; for 0.5h; | 95% |
- 75-36-5
acetyl chloride
- 4439-02-5
3,4-methylenedioxyphenylacetonitrile
- 326-59-0
benzo[1,3]dioxol-5-yl-acetic acid methyl ester
| Conditions | Yield |
|---|---|
| In methanol at 0℃; for 8h; | 95% |
- 67-56-1
methanol
- 6543-34-6
benzo[1,3]dioxol-5-yl-acetaldehyde
- 326-59-0
benzo[1,3]dioxol-5-yl-acetic acid methyl ester
| Conditions | Yield |
|---|---|
| With potassium hydroxide; ozone at -78℃; for 3h; | 86% |
| Conditions | Yield |
|---|---|
| With sulfuric acid In methanol | 86% |
| With sulfuric acid; sodium hydrogencarbonate In methanol |
- 67-56-1
methanol
- 495-76-1
piperonol
- 201230-82-2
carbon monoxide
- 616-38-6
carbonic acid dimethyl ester
- 326-59-0
benzo[1,3]dioxol-5-yl-acetic acid methyl ester
| Conditions | Yield |
|---|---|
| With palladium(II) trifluoroacetate; 1,3-bis-(diphenylphosphino)propane at 135℃; under 15001.5 Torr; for 24h; Autoclave; Green chemistry; | 83% |
- 67-56-1
methanol
- 3162-29-6
1-(benzo[d][1,3]dioxol-6-yl)ethanone
- 326-59-0
benzo[1,3]dioxol-5-yl-acetic acid methyl ester
| Conditions | Yield |
|---|---|
| With sulfuric acid; trimethyl orthoformate at 20℃; for 0.333333h; | 77% |
- 75-09-2
dichloromethane
- 25379-88-8
2-(3,4-dihydroxyphenyl)acetic acid methyl ester
- 326-59-0
benzo[1,3]dioxol-5-yl-acetic acid methyl ester
| Conditions | Yield |
|---|---|
| With cesium fluoride In N,N-dimethyl-formamide for 3h; Heating; | 55% |
| With cesium fluoride In N,N-dimethyl-formamide at 90℃; for 12h; |
| Conditions | Yield |
|---|---|
| With hydrogenchloride |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 97 percent / conc. H2SO4 / 3 h / Heating 2: 55 percent / CsF / dimethylformamide / 3 h / Heating View Scheme | |
| Multi-step reaction with 2 steps 1: sulfuric acid / 3 h / Heating / reflux 2: cesium fluoride / N,N-dimethyl-formamide / 12 h / 90 °C View Scheme |
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Specification
The 1,3-Benzodioxole-5-aceticacid, methyl ester with CAS registry number of 326-59-0 is also known as Methyl 2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)acetate. The IUPAC name is Methyl 2-(1,3-benzodioxol-5-yl)acetate. In addition, the formula is C10H10O4 and the molecular weight is 194.18.
Physical properties about 1,3-Benzodioxole-5-aceticacid, methyl ester are: (1)ACD/LogP: 1.83; (2)#H bond acceptors: 4; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 44.76Å2; (5)Index of Refraction: 1.543; (6)Molar Refractivity: 48.37 cm3; (7)Molar Volume: 153.4 cm3; (8)Polarizability: 19.17×10-24cm3; (9)Surface Tension: 47.9 dyne/cm; (10)Density: 1.265 g/cm3; (11)Flash Point: 120 °C; (12)Enthalpy of Vaporization: 51.69 kJ/mol; (13)Boiling Point: 278.3 °C at 760 mmHg; (14)Vapour Pressure: 0.00431 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES: O=C(OC)Cc1ccc2OCOc2c1
2. InChI: InChI=1/C10H10O4/c1-12-10(11)5-7-2-3-8-9(4-7)14-6-13-8/h2-4H,5-6H2,1H3
3. InChIKey: HEMYXNDMAAOTCK-UHFFFAOYAA
4. Std. InChI: InChI=1S/C10H10O4/c1-12-10(11)5-7-2-3-8-9(4-7)14-6-13-8/h2-4H,5-6H2,1H3
5. Std. InChIKey: HEMYXNDMAAOTCK-UHFFFAOYSA-N