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1,4-Dihydro-1,4-Epoxynaphthalene
CAS: 573-57-9 | C10H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
573-57-9
Molecular Formula:
C10H8O
Molecular Weight:
144.17299999999997 g/mol
Names and Synonyms:
1,4-Dihydro-1,4-Epoxynaphthalene
1,4-Epoxynaphthalene, 1,4-dihydro-
1,4-Dihydro-1,4-epoxynaphthalene
1,4-Dihydronaphthalene-1,4-endo-oxide
1,4-Epoxy-1,4-dihydronaphthalene
7-Oxabenzonorbornadiene
1,4-Dihydronaphthalene-1,4-oxide
1,4-Dihydronaphthalene-1,4-epoxide
NSC 101863
Benzooxanorbornadiene
Identifiers:
SMILES:
C1=CC2OC1c1ccccc12
InChI:
InChI=1S/C10H8O/c1-2-4-8-7(3-1)9-5-6-10(8)11-9/h1-6,9-10H
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 | 144.17 g/mol | Legacy Database |
| cas-boiling-point | 104-105 °C @ Press: 9 Torr None | Legacy Database |
| cas-canonical-smile | O1C2C=CC1C=3C=CC=CC32 None | Legacy Database |
| cas-inchi | InChI=1S/C10H8O/c1-2-4-8-7(3-1)9-5-6-10(8)11-9/h1-6,9-10H None | Legacy Database |
| cas-inchi-key | InChIKey=JWCGDNHAPBZVHD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 40 °C None | Legacy Database |
| cas-name | 1,4-Dihydro-1,4-epoxynaphthalene None | Legacy Database |
| LogP | 2.3688000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.17299999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 | 9.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.14900000000002 | RDKit |
