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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 Weight:
106.96499999999999 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 |
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200 ppm
180
160
140
120
100
80
60
40
20
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.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 106.96499999999999 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 107.09062972 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 0 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 3.88 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | -0.5889800000000003 | RDKit |
molecular_mass | 106.97 g/mol | Legacy Database |
cas-canonical-smile | [H-][B+3]([H-])([H-])[N]=1C=CC=CC1C None | Legacy Database |
cas-inchi | InChI=1S/C6H10BN/c1-6-4-2-3-5-8(6)7/h2-5H,1,7H3 None | Legacy Database |
cas-inchi-key | InChIKey=JWXUMNOOAYRPKH-UHFFFAOYSA-N None | Legacy Database |
cas-name | 2-Picoline-borane None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 36.711000000000006 | RDKit |