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Molecule
(6-Fluoro-5-Methylpyridin-3-Yl)Boronic Acid
CAS: 904326-92-7 · C6H7BFNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 904326-92-7
- Molecular Formula
- C6H7BFNO2
- Molecular Mass
- 154.94 g/mol
Identifiers
CAS Registry Number
904326-92-7
SMILES
Cc1cc(B(O)O)cnc1F
InChI Key
XCWIMBMPJGQNHG-UHFFFAOYSA-N
InChI
InChI=1S/C6H7BFNO2/c1-4-2-5(7(10)11)3-9-6(4)8/h2-3,10-11H,1H3
Names and Synonyms
- (6-Fluoro-5-Methylpyridin-3-Yl)Boronic Acid Synonym
- Boronic acid, B-(6-fluoro-5-methyl-3-pyridinyl)- Synonym
- Boronic acid, (6-fluoro-5-methyl-3-pyridinyl)- Synonym
- B-(6-Fluoro-5-methyl-3-pyridinyl)boronic acid Synonym
- (2-Fluoro-3-methylpyridin-5-yl)boronic acid Synonym
- (6-Fluoro-5-methylpyridin-3-yl)boronic acid Synonym
- 2-Fluoro-3-methylpyridine-5-boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.94 g/mol | CAS Common Chemistry |
| 154.93699999999998 g/mol | RDKit | |
| 155.055387084 g/mol | RDKit | |
| 154.937 g/mol | RDKit | |
| Canonical SMILES | FC1=NC=C(C=C1C)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H7BFNO2/c1-4-2-5(7(10)11)3-9-6(4)8/h2-3,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XCWIMBMPJGQNHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (6-Fluoro-5-methylpyridin-3-yl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.35 Ų | RDKit |
| 52.82 Ų | chempirical lib | |
| LogP | -0.79108 | RDKit |
| -0.7911 | RDKit | |
| Molar Refractivity | 38.75760000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 154.935 g/mol | chempirical lib |
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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| 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.
External Resources
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MW = 154.94 g/mol. Edit any field — others recompute live.
