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Boronic Acid, B-Benzo[B]Naphtho[2,3-D]Furan-2-Yl-
CAS: 1627917-17-2 | C16H11BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1627917-17-2
Molecular Formula:
C16H11BO3
Molecular Mass:
262.07 g/mol
Names and Synonyms:
Boronic Acid, B-Benzo[B]Naphtho[2,3-D]Furan-2-Yl-
Boronic acid, B-benzo[b]naphtho[2,3-d]furan-2-yl-
Benzo[b]naphtho[2,3-d]furan-2-boronic acid
Naphtho[2,3-b]benzofuran-2-ylboronic acid
Identifiers:
SMILES:
OB(O)c1ccc2oc3cc4ccccc4cc3c2c1
InChI:
InChI=1S/C16H11BO3/c18-17(19)12-5-6-15-14(9-12)13-7-10-3-1-2-4-11(10)8-16(13)20-15/h1-9,18-19H
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 | 262.07 g/mol | CAS Common Chemistry |
| 262.073 g/mol | RDKit | |
| 262.080124612 g/mol | RDKit | |
| Canonical SMILES | OB(O)C=1C=CC=2OC3=CC=4C=CC=CC4C=C3C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H11BO3/c18-17(19)12-5-6-15-14(9-12)13-7-10-3-1-2-4-11(10)8-16(13)20-15/h1-9,18-19H | CAS Common Chemistry |
| InChI Key | InChIKey=FGXHNQHUZOHBRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Boronic acid, B-benzo[b]naphtho[2,3-d]furan-2-yl- | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 53.6 Ų | RDKit |
| LogP | 2.4190000000000005 | RDKit |
| Molar Refractivity | 81.05160000000002 | RDKit |
