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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 Mass
- 122.12 g/mol
Identifiers
CAS Registry Number
274-09-9
SMILES
c1ccc2c(c1)OCO2
InChI Key
FTNJQNQLEGKTGD-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
Names and Synonyms
- 1,3-Benzodioxole Systematic Name
- 1,3-Benzodioxole Synonym
- Benzene, 1,2-(methylenedioxy)- Synonym
- 1,3-Dioxaindan Synonym
- 1,3-Dioxindan Synonym
- Benzene, 1,2-[methylenebis(oxy)]- Synonym
- o-(Methylenedioxy)benzene Synonym
- (Methylenedioxy)benzene Synonym
- 1,2-(Methylenedioxy)benzene Synonym
- 2H-1,3-Benzodioxole Synonym
- NSC 30095 Synonym
- 2H-Benzo[d]-1,3-dioxolane Synonym
- Benzo[d]-1,3-dioxole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.12 g/mol | CAS Common Chemistry |
| 122.12299999999998 g/mol | RDKit | |
| 122.123 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.185 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Benzodioxole | CAS Common Chemistry |
| Boiling Point | 172.5 °C | CAS Common Chemistry |
| Canonical SMILES | O1C=2C=CC=CC2OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FTNJQNQLEGKTGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -18 °C | CAS Common Chemistry |
| Name | 1,3-Benzodioxole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.4152999999999996 | RDKit |
| 1.4153 | RDKit | |
| Molar Refractivity | 32.56499999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 122.036779432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C7H6O2.
