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Molecule
5-Bromo-2-Fluoro-3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine
CAS: 1073353-50-0 · C11H14BBrFNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1073353-50-0
- Molecular Formula
- C11H14BBrFNO2
- Molecular Mass
- 301.95 g/mol
Identifiers
CAS Registry Number
1073353-50-0
SMILES
CC1(C)OB(c2cc(Br)cnc2F)OC1(C)C
InChI Key
LSBZMTVRIRYRDL-UHFFFAOYSA-N
InChI
InChI=1S/C11H14BBrFNO2/c1-10(2)11(3,4)17-12(16-10)8-5-7(13)6-15-9(8)14/h5-6H,1-4H3
Names and Synonyms
- 5-Bromo-2-Fluoro-3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine Systematic Name
- Pyridine, 5-bromo-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 5-Bromo-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.95 g/mol | CAS Common Chemistry |
| 301.95200000000006 g/mol | RDKit | |
| 301.952 g/mol | RDKit | |
| Canonical SMILES | FC1=NC=C(Br)C=C1B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14BBrFNO2/c1-10(2)11(3,4)17-12(16-10)8-5-7(13)6-15-9(8)14/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LSBZMTVRIRYRDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 2.2824 | RDKit |
| Molar Refractivity | 67.61100000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 301.028499408 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 301.95 g/mol. Edit any field — others recompute live.
