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Molecule
3-Bromo-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine
CAS: 458532-92-8 · C11H15BBrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 458532-92-8
- Molecular Formula
- C11H15BBrNO2
- Molecular Mass
- 283.96 g/mol
Identifiers
CAS Registry Number
458532-92-8
SMILES
CC1(C)OB(c2ccncc2Br)OC1(C)C
InChI Key
ICPLYAGDLDLVLB-UHFFFAOYSA-N
InChI
InChI=1S/C11H15BBrNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-14-7-9(8)13/h5-7H,1-4H3
Names and Synonyms
- 3-Bromo-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine Systematic Name
- Pyridine, 3-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 3-Bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine Synonym
- 3-Bromo-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridine Synonym
- 3-Bromo-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine Synonym
- 3-Bromopyridine-4-boronic acid pinacol ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.96 g/mol | CAS Common Chemistry |
| 283.96200000000005 g/mol | RDKit | |
| 283.962 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=NC=CC1B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15BBrNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-14-7-9(8)13/h5-7H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ICPLYAGDLDLVLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 31.35 Ų | RDKit |
| 30.82 Ų | chempirical lib | |
| LogP | 2.1433 | RDKit |
| Molar Refractivity | 67.65300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 283.03792122000004 g/mol | RDKit |
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 = 283.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15BBrNO2.
