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Norbornadiene
CAS: 121-46-0 | C7H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121-46-0
Molecular Formula:
C7H8
Molecular Weight:
92.14099999999999 g/mol
Names and Synonyms:
Norbornadiene
Synonym
Bicyclo[2.2.1]hepta-2,5-diene
Synonym
2,5-Norbornadiene
Synonym
3,6-Methano-1,4-cyclohexadiene
Synonym
Bicyclo[2.2.1]heptadiene
Synonym
Norbornadiene
Synonym
NSC 13672
Synonym
Identifiers:
SMILES:
C1=CC2C=CC1C2
InChI:
InChI=1S/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 92.14099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 92.062600256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7485 | RDKit |
| molecular_mass | 92.14 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Norbornadiene None | Legacy Database |
| cas-boiling-point | 89.5 °C None | Legacy Database |
| cas-canonical-smile | C1=CC2C=CC1C2 None | Legacy Database |
| cas-density | 0.8770-0.9100 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SJYNFBVQFBRSIB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -19.1 °C None | Legacy Database |
| cas-name | Norbornadiene None | Legacy Database |
| wikipedia-name | Norbornadiene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.87699999999999 | RDKit |