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3-(Diethylboryl)Pyridine
CAS: 89878-14-8 | C9H14BN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89878-14-8
Molecular Formula:
C9H14BN
Molecular Weight:
147.02999999999997 g/mol
Names and Synonyms:
3-(Diethylboryl)Pyridine
Pyridine, 3-(diethylboryl)-
3-(Diethylboryl)pyridine
3-Pyridyldiethylborane
Diethyl-3-pyridylborane
3-Diethylboropyridine
Diethyl(3-pyridinyl)borane
3-Pyridinyldiethylborane
Identifiers:
SMILES:
CCB(CC)c1cccnc1
InChI:
InChI=1S/C9H14BN/c1-3-10(4-2)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3
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 | 147.03 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=CC=C(C1)B(CC)CC None | Legacy Database |
| cas-inchi | InChI=1S/C9H14BN/c1-3-10(4-2)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OJKBCQOJVMAHDX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-(Diethylboryl)pyridine None | Legacy Database |
| LogP | 1.8232 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.02999999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.12192984799998 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 | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 50.58700000000004 | RDKit |
