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Molecule
2-Picoline-Borane
CAS: 3999-38-0 · C6H10BN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3999-38-0
- Molecular Formula
- C6H10BN
- Molecular Mass
- 106.97 g/mol
Identifiers
CAS Registry Number
3999-38-0
SMILES
[BH3-][n+]1ccccc1C
InChI Key
JWXUMNOOAYRPKH-UHFFFAOYSA-N
InChI
InChI=1S/C6H10BN/c1-6-4-2-3-5-8(6)7/h2-5H,1,7H3
Names and Synonyms
- 2-Picoline-Borane Synonym
- Boron, trihydro(2-methylpyridine)-, (T-4)- Synonym
- 2-Picoline, compd. with borane (1:1) Synonym
- Pyridine, 2-methyl-, compd. with borane (1:1) Synonym
- 2-Picoline, compd. with BH3 (1:1) Synonym
- 2-Picoline, compd. with BH3 Synonym
- Borane, compd. with 2-picoline (1:1) Synonym
- Borane, compd. with 2-methylpyridine (1:1) Synonym
- (T-4)-Trihydro(2-methylpyridine)boron Synonym
- Pic-BH3 Synonym
- 2-Picoline-borane Synonym
- α-Picoline-borane adduct Synonym
- (2-Methylpyridin-1-ium-1-yl)boranuide Synonym
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 | |
| 106.965 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 |
| -0.589 | RDKit | |
| Molar Refractivity | 36.711000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 106.963 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 106.97 g/mol. Edit any field — others recompute live.
