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Molecule
3-Benzyloxyphenylboronic Acid
CAS: 156682-54-1 · C13H13BO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 156682-54-1
- Molecular Formula
- C13H13BO3
- Molecular Mass
- 228.06 g/mol
Identifiers
CAS Registry Number
156682-54-1
SMILES
OB(O)c1cccc(OCc2ccccc2)c1
InChI Key
WIJNYNBSPQMJGO-UHFFFAOYSA-N
InChI
InChI=1S/C13H13BO3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9,15-16H,10H2
Names and Synonyms
- 3-Benzyloxyphenylboronic Acid Synonym
- Boronic acid, B-[3-(phenylmethoxy)phenyl]- Synonym
- Boronic acid, [3-(phenylmethoxy)phenyl]- Synonym
- B-[3-(Phenylmethoxy)phenyl]boronic acid Synonym
- 3-Benzyloxybenzeneboronic acid Synonym
- 3-Benzyloxyphenylboronic acid Synonym
- [3-[(Phenylmethyl)oxy]phenyl]boronic acid Synonym
- (3-Phenylmethoxyphenyl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.06 g/mol | CAS Common Chemistry |
| 228.05599999999998 g/mol | RDKit | |
| 228.095774676 g/mol | RDKit | |
| 228.056 g/mol | RDKit | |
| Canonical SMILES | OB(O)C=1C=CC=C(OCC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13BO3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9,15-16H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WIJNYNBSPQMJGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Benzyloxyphenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 0.9453999999999997 | RDKit |
| 0.9454 | RDKit | |
| Molar Refractivity | 67.04160000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 228.054 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 228.06 g/mol. Edit any field — others recompute live.
