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9-Borabicyclo(3.3.1)Nonane
CAS: 280-64-8 | C8H15B
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
280-64-8
Molecular Formula:
C8H15B
Molecular Weight:
122.02 g/mol
Names and Synonyms:
9-Borabicyclo(3.3.1)Nonane
9-Borabicyclononane
9-Borylbicyclo[3.3.1]nonane
9-BBN
9-Borabicyclo[3.3.1]nonane
Identifiers:
SMILES:
B1C2CCCC1CCC2
InChI:
InChI=1S/C8H15B/c1-3-7-5-2-6-8(4-1)9-7/h7-9H,1-6H2
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 | 122.02 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.12668088 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 2.3677 | RDKit |
| molecular_mass | 122.02 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/9-Borabicyclo(3.3.1)nonane None | Legacy Database |
| cas-canonical-smile | B1C2CCCC1CCC2 None | Legacy Database |
| cas-inchi | InChI=1S/C8H15B/c1-3-7-5-2-6-8(4-1)9-7/h7-9H,1-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FEJUGLKDZJDVFY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 140-142 °C None | Legacy Database |
| cas-name | 9-Borabicyclo[3.3.1]nonane None | Legacy Database |
| wikipedia-name | 9-Borabicyclo(3.3.1)nonane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.35100000000001 | RDKit |
