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B-(6-Phenyl-4-Dibenzofuranyl)Boronic Acid
CAS: 1010068-85-5 | C18H13BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1010068-85-5
Molecular Formula:
C18H13BO3
Molecular Mass:
288.11 g/mol
Names and Synonyms:
B-(6-Phenyl-4-Dibenzofuranyl)Boronic Acid
Boronic acid, B-(6-phenyl-4-dibenzofuranyl)-
B-(6-Phenyl-4-dibenzofuranyl)boronic acid
(6-Phenyldibenzo[b,d]furan-4-yl)boronic acid
6-Phenyldibenzofuran-4-boronic acid
Identifiers:
SMILES:
OB(O)c1cccc2c1oc1c(-c3ccccc3)cccc12
InChI:
InChI=1S/C18H13BO3/c20-19(21)16-11-5-10-15-14-9-4-8-13(17(14)22-18(15)16)12-6-2-1-3-7-12/h1-11,20-21H
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 | 288.11 g/mol | CAS Common Chemistry |
| 288.111 g/mol | RDKit | |
| 288.095774676 g/mol | RDKit | |
| Canonical SMILES | OB(O)C=1C=CC=C2C1OC3=C(C=CC=C32)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C18H13BO3/c20-19(21)16-11-5-10-15-14-9-4-8-13(17(14)22-18(15)16)12-6-2-1-3-7-12/h1-11,20-21H | CAS Common Chemistry |
| InChI Key | InChIKey=UYZXLKMREZFZPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(6-Phenyl-4-dibenzofuranyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 53.6 Ų | RDKit |
| LogP | 2.9328000000000003 | RDKit |
| Molar Refractivity | 88.98160000000001 | RDKit |
