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2-Picoline-Borane
CAS: 3999-38-0 | C6H10BN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3999-38-0
Molecular Formula:
C6H10BN
Molecular Mass:
106.97 g/mol
Names and Synonyms:
2-Picoline-Borane
Boron, trihydro(2-methylpyridine)-, (T-4)-
2-Picoline, compd. with borane (1:1)
Pyridine, 2-methyl-, compd. with borane (1:1)
2-Picoline, compd. with BH3 (1:1)
2-Picoline, compd. with BH3
Borane, compd. with 2-picoline (1:1)
Borane, compd. with 2-methylpyridine (1:1)
(T-4)-Trihydro(2-methylpyridine)boron
Pic-BH3
2-Picoline-borane
α-Picoline-borane adduct
(2-Methylpyridin-1-ium-1-yl)boranuide
Identifiers:
SMILES:
[BH3-][n+]1ccccc1C
InChI:
InChI=1S/C6H10BN/c1-6-4-2-3-5-8(6)7/h2-5H,1,7H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.97 g/mol | CAS Common Chemistry |
| 106.96499999999999 g/mol | RDKit | |
| 107.09062972 g/mol | RDKit | |
| Canonical SMILES | [H-][B+3]([H-])([H-])[N]=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10BN/c1-6-4-2-3-5-8(6)7/h2-5H,1,7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JWXUMNOOAYRPKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Picoline-borane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.88 Ų | RDKit |
| LogP | -0.5889800000000003 | RDKit |
| Molar Refractivity | 36.711000000000006 | RDKit |
