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Molecule
3-(Diethylboryl)Pyridine
CAS: 89878-14-8 · C9H14BN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89878-14-8
- Molecular Formula
- C9H14BN
- Molecular Mass
- 147.03 g/mol
Identifiers
CAS Registry Number
89878-14-8
SMILES
CCB(CC)c1cccnc1
InChI Key
OJKBCQOJVMAHDX-UHFFFAOYSA-N
InChI
InChI=1S/C9H14BN/c1-3-10(4-2)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3
Names and Synonyms
- 3-(Diethylboryl)Pyridine Synonym
- Pyridine, 3-(diethylboryl)- Synonym
- 3-(Diethylboryl)pyridine Synonym
- 3-Pyridyldiethylborane Synonym
- Diethyl-3-pyridylborane Synonym
- 3-Diethylboropyridine Synonym
- Diethyl(3-pyridinyl)borane Synonym
- 3-Pyridinyldiethylborane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.03 g/mol | CAS Common Chemistry |
| 147.02999999999997 g/mol | RDKit | |
| 147.12192984799998 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC=C(C1)B(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H14BN/c1-3-10(4-2)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OJKBCQOJVMAHDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Diethylboryl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 1.8232 | RDKit |
| Molar Refractivity | 50.58700000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 147.028 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 147.03 g/mol. Edit any field — others recompute live.
