1,3-benzodioxole-5-carboxylic acid | SBID = 2028 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 55.8 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 0.4 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 4.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 120.8 | ||
| Sum Formula: | C8H6O4 | ||
| M / g/mol: | 166.13 | ||
| Complexity: | 192.0 | ||
| Number of Conformers: | 2.0 |
Identifiers
- Tags:
- Name: 1,3-benzodioxole-5-carboxylic acid
- Preferred Abbreviation: piperonylic acid
- IUPAC Name: 1,3-benzodioxole-5-carboxylic acid
- CAS: 94-53-1
- CID: 7196
- InChiKey: VDVJGIYXDVPQLP-UHFFFAOYSA-N
- InChi: InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
- CanoSmiles: C1OC2=C(O1)C=C(C=C2)C(=O)O
- IsoSmiles: C1OC2=C(O1)C=C(C=C2)C(=O)O
