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Molecule
1,3-Benzodioxole-5-Carboxylic Acid
CAS: 94-53-1 · C8H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94-53-1
- Molecular Formula
- C8H6O4
- Molecular Mass
- 166.13 g/mol
Identifiers
CAS Registry Number
94-53-1
SMILES
O=C(O)c1ccc2c(c1)OCO2
InChI Key
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)
Names and Synonyms
- 1,3-Benzodioxole-5-Carboxylic Acid Systematic Name
- 1,3-Benzodioxole-5-carboxylic acid Synonym
- Piperonylic acid Synonym
- Heliotropic acid Synonym
- 3,4-Methylenedioxybenzoic acid Synonym
- Protocatechuic acid methylene ether Synonym
- 5-Benzodioxolecarboxylic acid Synonym
- 3,4-Dioxymethylenebenzoic acid Synonym
- 3,4-Methylenedioxybenzenecarboxylic acid Synonym
- NSC 10072 Synonym
- NSC 119055 Synonym
- Benzo[d][1,3]dioxole-5-carboxylic acid Synonym
- 1,3-Dioxaindane-5-carboxylic acid Synonym
- 2H-1,3-Benzodioxole-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.13 g/mol | CAS Common Chemistry |
| 166.13199999999995 g/mol | RDKit | |
| 166.132 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VDVJGIYXDVPQLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229 °C | CAS Common Chemistry |
| Name | 1,3-Benzodioxole-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 1.1134999999999997 | RDKit |
| 1.1135 | RDKit | |
| Molar Refractivity | 39.52430000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 166.026608672 g/mol | RDKit |
| Boiling Point | 120 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 166.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O4.
