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Benzodioxan
CAS: 493-09-4 | C8H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
493-09-4
Molecular Formula:
C8H8O2
Molecular Weight:
136.14999999999998 g/mol
Names and Synonyms:
Benzodioxan
2,3-Dihydrobenzo[b][1,4]dioxin
NSC 406705
Benzene, 1,2-[1,2-ethanediylbis(oxy)]-
Pyrocatechol ethylene ether
Ethylene o-phenylene dioxide
1,2-(Ethylenedioxy)benzene
2,3-Dihydro-1,4-benzodioxin
1,4-Benzodioxan
1,4-Benzodioxin, 2,3-dihydro-
Identifiers:
SMILES:
c1ccc2c(c1)OCCO2
InChI:
InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.14999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4577999999999995 | RDKit |
| molecular_mass | 136.15 g/mol | Legacy Database |
| density | 1.18 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Benzodioxan None | Legacy Database |
| cas-boiling-point | 103 °C None | Legacy Database |
| cas-canonical-smile | O1C=2C=CC=CC2OCC1 None | Legacy Database |
| cas-density | 1.180 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=BNBQRQQYDMDJAH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 213-217 °C None | Legacy Database |
| cas-name | 1,4-Benzodioxan None | Legacy Database |
| wikipedia-name | Benzodioxan None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.43200000000001 | RDKit |
