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6-Ethoxynaphthalen-2-Yl Boronic Acid
CAS: 352525-98-5 | C12H13BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
352525-98-5
Molecular Formula:
C12H13BO3
Molecular Mass:
216.05 g/mol
Names and Synonyms:
6-Ethoxynaphthalen-2-Yl Boronic Acid
Boronic acid, B-(6-ethoxy-2-naphthalenyl)-
Boronic acid, (6-ethoxy-2-naphthalenyl)-
B-(6-Ethoxy-2-naphthalenyl)boronic acid
6-Ethoxynaphthalen-2-yl boronic acid
Identifiers:
SMILES:
CCOc1ccc2cc(B(O)O)ccc2c1
InChI:
InChI=1S/C12H13BO3/c1-2-16-12-6-4-9-7-11(13(14)15)5-3-10(9)8-12/h3-8,14-15H,2H2,1H3
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 | 216.05 g/mol | CAS Common Chemistry |
| 216.045 g/mol | RDKit | |
| 216.095774676 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CC=C2C=C(OCC)C=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13BO3/c1-2-16-12-6-4-9-7-11(13(14)15)5-3-10(9)8-12/h3-8,14-15H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=INXXVGFSXYJGHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Ethoxynaphthalen-2-yl boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 0.9182999999999997 | RDKit |
| Molar Refractivity | 64.94260000000003 | RDKit |
