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B-1-Dibenzofuranylboronic Acid
CAS: 162607-19-4 | C12H9BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
162607-19-4
Molecular Formula:
C12H9BO3
Molecular Mass:
212.01 g/mol
Names and Synonyms:
B-1-Dibenzofuranylboronic Acid
Boronic acid, B-1-dibenzofuranyl-
Boronic acid, 1-dibenzofuranyl-
B-1-Dibenzofuranylboronic acid
1-Dibenzofuranylboronic acid
1-Dibenzofuranboronic acid
Dibenzo[b,d]furan-1-ylboronic acid
Identifiers:
SMILES:
OB(O)c1cccc2oc3ccccc3c12
InChI:
InChI=1S/C12H9BO3/c14-13(15)9-5-3-7-11-12(9)8-4-1-2-6-10(8)16-11/h1-7,14-15H
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 | 212.01 g/mol | CAS Common Chemistry |
| 212.01299999999998 g/mol | RDKit | |
| 212.064474548 g/mol | RDKit | |
| Canonical SMILES | OB(O)C=1C=CC=C2OC=3C=CC=CC3C21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9BO3/c14-13(15)9-5-3-7-11-12(9)8-4-1-2-6-10(8)16-11/h1-7,14-15H | CAS Common Chemistry |
| InChI Key | InChIKey=JOFBTOVNZIUWPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-1-Dibenzofuranylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 53.6 Ų | RDKit |
| LogP | 1.2657999999999996 | RDKit |
| Molar Refractivity | 63.545600000000036 | RDKit |
