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Molecule
B-(2,6-Dichloro-4-Pyridinyl)Boronic Acid
CAS: 1072951-54-2 · C5H4BCl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1072951-54-2
- Molecular Formula
- C5H4BCl2NO2
- Molecular Mass
- 191.81 g/mol
Identifiers
CAS Registry Number
1072951-54-2
SMILES
OB(O)c1cc(Cl)nc(Cl)c1
InChI Key
JFUQZFQJFYZZGY-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BCl2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2,10-11H
Names and Synonyms
- B-(2,6-Dichloro-4-Pyridinyl)Boronic Acid Synonym
- Boronic acid, B-(2,6-dichloro-4-pyridinyl)- Synonym
- B-(2,6-Dichloro-4-pyridinyl)boronic acid Synonym
- 2,6-Dichloropyridin-4-ylboronic acid Synonym
- 2,6-Dichloropyridine-4-boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.81 g/mol | CAS Common Chemistry |
| 191.802 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Cl)C=C(C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BCl2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2,10-11H | CAS Common Chemistry |
| InChI Key | InChIKey=JFUQZFQJFYZZGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(2,6-Dichloro-4-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 | 53.35 Ų | RDKit |
| 52.82 Ų | chempirical lib | |
| LogP | 0.06819999999999993 | RDKit |
| 0.0682 | RDKit | |
| Molar Refractivity | 44.08260000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.97121412799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
External Resources
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MW = 191.81 g/mol. Edit any field — others recompute live.
