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(6-Fluoro-5-Methylpyridin-3-Yl)Boronic Acid
CAS: 904326-92-7 | C6H7BFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
904326-92-7
Molecular Formula:
C6H7BFNO2
Molecular Mass:
154.94 g/mol
Names and Synonyms:
(6-Fluoro-5-Methylpyridin-3-Yl)Boronic Acid
Boronic acid, B-(6-fluoro-5-methyl-3-pyridinyl)-
Boronic acid, (6-fluoro-5-methyl-3-pyridinyl)-
B-(6-Fluoro-5-methyl-3-pyridinyl)boronic acid
(2-Fluoro-3-methylpyridin-5-yl)boronic acid
(6-Fluoro-5-methylpyridin-3-yl)boronic acid
2-Fluoro-3-methylpyridine-5-boronic acid
Identifiers:
SMILES:
Cc1cc(B(O)O)cnc1F
InChI:
InChI=1S/C6H7BFNO2/c1-4-2-5(7(10)11)3-9-6(4)8/h2-3,10-11H,1H3
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 |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.94 g/mol | CAS Common Chemistry |
| 154.93699999999998 g/mol | RDKit | |
| 155.055387084 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 |
| LogP | -0.79108 | RDKit |
| Molar Refractivity | 38.75760000000001 | RDKit |
