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Molecule
Benzodioxan
CAS: 493-09-4 · C8H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 493-09-4
- Molecular Formula
- C8H8O2
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
493-09-4
SMILES
c1ccc2c(c1)OCCO2
InChI Key
BNBQRQQYDMDJAH-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2
Names and Synonyms
- Benzodioxan Common Name
- 1,4-Benzodioxin, 2,3-dihydro- Synonym
- 1,4-Benzodioxan Synonym
- 2,3-Dihydro-1,4-benzodioxin Synonym
- 1,2-(Ethylenedioxy)benzene Synonym
- Ethylene o-phenylene dioxide Synonym
- Pyrocatechol ethylene ether Synonym
- Benzene, 1,2-[1,2-ethanediylbis(oxy)]- Synonym
- NSC 406705 Synonym
- 2,3-Dihydrobenzo[b][1,4]dioxin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.14999999999998 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.180 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzodioxan | CAS Common Chemistry |
| Boiling Point | 103 °C | CAS Common Chemistry |
| Canonical SMILES | O1C=2C=CC=CC2OCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BNBQRQQYDMDJAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213-217 °C | CAS Common Chemistry |
| Name | 1,4-Benzodioxan | CAS Common Chemistry |
| Benzodioxan | CAS Common Chemistry | |
| Heavy Atom Count | 10 | 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 | 1.4577999999999995 | RDKit |
| 1.4578 | RDKit | |
| Molar Refractivity | 37.43200000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 136.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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
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MW = 136.15 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2.
