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Molecule
B-[4-(3-Pyridinyl)Phenyl]Boronic Acid
CAS: 170230-28-1 · C11H10BNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 170230-28-1
- Molecular Formula
- C11H10BNO2
- Molecular Mass
- 199.02 g/mol
Identifiers
CAS Registry Number
170230-28-1
SMILES
OB(O)c1ccc(-c2cccnc2)cc1
InChI Key
HYZNIURBDZXTGX-UHFFFAOYSA-N
InChI
InChI=1S/C11H10BNO2/c14-12(15)11-5-3-9(4-6-11)10-2-1-7-13-8-10/h1-8,14-15H
Names and Synonyms
- B-[4-(3-Pyridinyl)Phenyl]Boronic Acid Common Name
- Boronic acid, B-[4-(3-pyridinyl)phenyl]- Synonym
- Boronic acid, [4-(3-pyridinyl)phenyl]- Synonym
- B-[4-(3-Pyridinyl)phenyl]boronic acid Synonym
- 4-(Pyridin-3-yl)phenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.02 g/mol | CAS Common Chemistry |
| 199.018 g/mol | RDKit | |
| 199.08045896 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CC=C(C=C1)C2=CN=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10BNO2/c14-12(15)11-5-3-9(4-6-11)10-2-1-7-13-8-10/h1-8,14-15H | CAS Common Chemistry |
| InChI Key | InChIKey=HYZNIURBDZXTGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-[4-(3-Pyridinyl)phenyl]boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.35 Ų | RDKit |
| 52.82 Ų | chempirical lib | |
| LogP | 0.42839999999999967 | RDKit |
| 0.4284 | RDKit | |
| Molar Refractivity | 59.49860000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.016 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
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 |
|---|
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 = 199.02 g/mol. Edit any field — others recompute live.
