Back to Search
B-[4-(3-Pyridinyl)Phenyl]Boronic Acid
CAS: 170230-28-1 | C11H10BNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
170230-28-1
Molecular Formula:
C11H10BNO2
Molecular Mass:
199.02 g/mol
Names and Synonyms:
B-[4-(3-Pyridinyl)Phenyl]Boronic Acid
Boronic acid, B-[4-(3-pyridinyl)phenyl]-
Boronic acid, [4-(3-pyridinyl)phenyl]-
B-[4-(3-Pyridinyl)phenyl]boronic acid
4-(Pyridin-3-yl)phenylboronic acid
Identifiers:
SMILES:
OB(O)c1ccc(-c2cccnc2)cc1
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
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 | 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 |
| LogP | 0.42839999999999967 | RDKit |
| Molar Refractivity | 59.49860000000003 | RDKit |
