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Molecule
6-Ethoxynaphthalen-2-Yl Boronic Acid
CAS: 352525-98-5 · C12H13BO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 352525-98-5
- Molecular Formula
- C12H13BO3
- Molecular Mass
- 216.05 g/mol
Identifiers
CAS Registry Number
352525-98-5
SMILES
CCOc1ccc2cc(B(O)O)ccc2c1
InChI Key
INXXVGFSXYJGHI-UHFFFAOYSA-N
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
Names and Synonyms
- 6-Ethoxynaphthalen-2-Yl Boronic Acid Synonym
- Boronic acid, B-(6-ethoxy-2-naphthalenyl)- Synonym
- Boronic acid, (6-ethoxy-2-naphthalenyl)- Synonym
- B-(6-Ethoxy-2-naphthalenyl)boronic acid Synonym
- 6-Ethoxynaphthalen-2-yl boronic acid Synonym
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 |
| 0.9183 | RDKit | |
| Molar Refractivity | 64.94260000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 216.043 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 216.05 g/mol. Edit any field — others recompute live.
