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Benzodioxole-4-Carboxaldehyde
CAS: 7797-83-3 | C8H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7797-83-3
Molecular Formula:
C8H6O3
Molecular Weight:
150.13299999999995 g/mol
Names and Synonyms:
Benzodioxole-4-Carboxaldehyde
2H-1,3-Benzodioxole-4-carbaldehyde
1,3-Dioxaindane-4-carbaldehyde
1,3-Benzodioxole-4-carbaldehyde
Benzo[d][1,3]dioxole-4-carboxaldehyde
Benzodioxole-4-carboxaldehyde
1,3-Benzodioxole-4-aldehyde
2,3-(Methylenedioxy)benzaldehyde
Benzaldehyde, 2,3-(methylenedioxy)-
1,3-Benzodioxole-4-carboxaldehyde
Identifiers:
SMILES:
O=Cc1cccc2c1OCO2
InChI:
InChI=1S/C8H6O3/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-4H,5H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 150.13 g/mol | Legacy Database |
| cas-boiling-point | 84-90.5 °C @ Press: 0.25 Torr None | Legacy Database |
| cas-canonical-smile | O=CC=1C=CC=C2OCOC21 None | Legacy Database |
| cas-inchi | InChI=1S/C8H6O3/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-4H,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=QZMQKPGVXNSITP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 34 °C None | Legacy Database |
| cas-name | Benzodioxole-4-carboxaldehyde None | Legacy Database |
| LogP | 1.2277999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.13299999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.95250000000001 | RDKit |
