Structural formula
| Business number | 027U |
|---|---|
| Molecular formula | C8H6O4 |
| Molecular weight | 166.13 |
| label |
piperonyl acid, 3,4-methylenedioxybenzoic acid, Piperonylic acid, 1,3-Benzodioxole-5-carboxylic acid |
Numbering system
CAS number:94-53-1
MDL number:MFCD00005830
EINECS number:202-342-8
RTECS number:DF4912765
BRN number:150206
PubChem number:24887362
Physical property data
1. Properties: white prismatic or needle-like crystals.
2. Density (g/mL, 20?): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 229
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC, KPa): Undetermined
7. Refractive index: Undetermined
8. Flash point (ºC): Undetermined
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg, 25ºC): Undetermined
12. Saturated vapor pressure (kPa , ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15 . Critical pressure (KPa): Undetermined
16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined
17. Explosion upper limit (%, V/V ): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Slightly soluble in water, chloroform, cold ethanol, and ether.
Toxicological data
1. Acute toxicity: mouse intraperitoneal LD50: >800mg/kg;
Ecological data
Slightly harmful to water.
Molecular structure data
1. Molar refractive index: 39.34
2. Molar volume (cm3/mol): 113.1
3. Isotonic specific volume (90.2K ): 324.7
4. Surface tension (dyne/cm): 67.8
5. Polarizability (10-24cm3): 15.59
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 4
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: none
6. Topological molecule polar surface area 55.8
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 192
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determine the number of chemical bond stereocenters: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
Avoid contact with oxides.
Storage method
Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.
Synthesis method
Piperonal is oxidized with potassium permanganate at 70-80°C to obtain piperonyl acid in a yield of 90-96%.
Purpose
Organic synthesis intermediates.
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