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Molecule
9-Borabicyclo(3.3.1)Nonane
CAS: 280-64-8 · C8H15B
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 280-64-8
- Molecular Formula
- C8H15B
- Molecular Mass
- 122.02 g/mol
Identifiers
CAS Registry Number
280-64-8
SMILES
B1C2CCCC1CCC2
InChI Key
FEJUGLKDZJDVFY-UHFFFAOYSA-N
InChI
InChI=1S/C8H15B/c1-3-7-5-2-6-8(4-1)9-7/h7-9H,1-6H2
Names and Synonyms
- 9-Borabicyclo(3.3.1)Nonane Systematic Name
- 9-Borabicyclo[3.3.1]nonane Synonym
- 9-BBN Synonym
- 9-Borylbicyclo[3.3.1]nonane Synonym
- 9-Borabicyclononane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.02 g/mol | CAS Common Chemistry |
| 122.12668088 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/9-Borabicyclo(3.3.1)nonane | CAS Common Chemistry |
| Canonical SMILES | B1C2CCCC1CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H15B/c1-3-7-5-2-6-8(4-1)9-7/h7-9H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FEJUGLKDZJDVFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-142 °C | CAS Common Chemistry |
| Name | 9-Borabicyclo[3.3.1]nonane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.3677 | RDKit |
| Molar Refractivity | 42.35100000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 122.018 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 122.02 g/mol. Edit any field — others recompute live.
