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Molecule
B-(2-Chloro-5-Methyl-3-Pyridinyl)Boronic Acid
CAS: 913835-86-6 · C6H7BClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 913835-86-6
- Molecular Formula
- C6H7BClNO2
- Molecular Mass
- 171.39 g/mol
Identifiers
CAS Registry Number
913835-86-6
SMILES
Cc1cnc(Cl)c(B(O)O)c1
InChI Key
ZMHWEBDZKPQNHG-UHFFFAOYSA-N
InChI
InChI=1S/C6H7BClNO2/c1-4-2-5(7(10)11)6(8)9-3-4/h2-3,10-11H,1H3
Names and Synonyms
- B-(2-Chloro-5-Methyl-3-Pyridinyl)Boronic Acid Synonym
- Boronic acid, B-(2-chloro-5-methyl-3-pyridinyl)- Synonym
- Boronic acid, (2-chloro-5-methyl-3-pyridinyl)- Synonym
- B-(2-Chloro-5-methyl-3-pyridinyl)boronic acid Synonym
- (2-Chloro-5-methylpyridin-3-yl)boronic acid Synonym
- 2-Chloro-5-methylpyridine-3-boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.39 g/mol | CAS Common Chemistry |
| 171.39200000000002 g/mol | RDKit | |
| 171.392 g/mol | RDKit | |
| 171.387 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=C(C=C1B(O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7BClNO2/c1-4-2-5(7(10)11)6(8)9-3-4/h2-3,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZMHWEBDZKPQNHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(2-Chloro-5-methyl-3-pyridinyl)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 | 53.35000000000001 Ų | RDKit |
| 53.35 Ų | RDKit | |
| 52.82 Ų | chempirical lib | |
| LogP | -0.27678 | RDKit |
| -0.2768 | RDKit | |
| Molar Refractivity | 43.80960000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 171.025836544 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.
External Resources
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MW = 171.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7BClNO2.
