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Molecule
Benzodioxole-4-Carboxaldehyde
CAS: 7797-83-3 · C8H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7797-83-3
- Molecular Formula
- C8H6O3
- Molecular Mass
- 150.13 g/mol
Identifiers
CAS Registry Number
7797-83-3
SMILES
O=Cc1cccc2c1OCO2
InChI Key
QZMQKPGVXNSITP-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O3/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-4H,5H2
Names and Synonyms
- Benzodioxole-4-Carboxaldehyde Common Name
- 1,3-Benzodioxole-4-carboxaldehyde Synonym
- Benzaldehyde, 2,3-(methylenedioxy)- Synonym
- 2,3-(Methylenedioxy)benzaldehyde Synonym
- 1,3-Benzodioxole-4-aldehyde Synonym
- Benzodioxole-4-carboxaldehyde Synonym
- Benzo[d][1,3]dioxole-4-carboxaldehyde Synonym
- 1,3-Benzodioxole-4-carbaldehyde Synonym
- 1,3-Dioxaindane-4-carbaldehyde Synonym
- 2H-1,3-Benzodioxole-4-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.13 g/mol | CAS Common Chemistry |
| 150.13299999999995 g/mol | RDKit | |
| 150.133 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC=C2OCOC21 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O3/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QZMQKPGVXNSITP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34 °C | CAS Common Chemistry |
| Name | Benzodioxole-4-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.2277999999999998 | RDKit |
| 1.2278 | RDKit | |
| Molar Refractivity | 37.95250000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 150.031694052 g/mol | RDKit |
| Boiling Point | 84-90.5 °C @ 0.25 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.
External Resources
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MW = 150.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O3.
