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1,3-Benzodioxole
CAS: 274-09-9 | C7H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
274-09-9
Molecular Formula:
C7H6O2
Molecular Weight:
122.12299999999998 g/mol
Names and Synonyms:
1,3-Benzodioxole
Benzo[d]-1,3-dioxole
2H-Benzo[d]-1,3-dioxolane
NSC 30095
2H-1,3-Benzodioxole
1,2-(Methylenedioxy)benzene
(Methylenedioxy)benzene
o-(Methylenedioxy)benzene
Benzene, 1,2-[methylenebis(oxy)]-
1,3-Dioxindan
1,3-Dioxaindan
Benzene, 1,2-(methylenedioxy)-
1,3-Benzodioxole
Identifiers:
SMILES:
c1ccc2c(c1)OCO2
InChI:
InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/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 | 122.12 g/mol | Legacy Database |
| density | 1.19 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,3-Benzodioxole None | Legacy Database |
| cas-boiling-point | 172.5 °C None | Legacy Database |
| cas-canonical-smile | O1C=2C=CC=CC2OC1 None | Legacy Database |
| cas-density | 1.185 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FTNJQNQLEGKTGD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -18 °C None | Legacy Database |
| cas-name | 1,3-Benzodioxole None | Legacy Database |
| wikipedia-name | 1,3-Benzodioxole None | Legacy Database |
| LogP | 1.4152999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.12299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 18.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.56499999999999 | RDKit |
