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3-Benzyloxyphenylboronic Acid
CAS: 156682-54-1 | C13H13BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
156682-54-1
Molecular Formula:
C13H13BO3
Molecular Mass:
228.06 g/mol
Names and Synonyms:
3-Benzyloxyphenylboronic Acid
Boronic acid, B-[3-(phenylmethoxy)phenyl]-
Boronic acid, [3-(phenylmethoxy)phenyl]-
B-[3-(Phenylmethoxy)phenyl]boronic acid
3-Benzyloxybenzeneboronic acid
3-Benzyloxyphenylboronic acid
[3-[(Phenylmethyl)oxy]phenyl]boronic acid
(3-Phenylmethoxyphenyl)boronic acid
Identifiers:
SMILES:
OB(O)c1cccc(OCc2ccccc2)c1
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
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 | 228.06 g/mol | CAS Common Chemistry |
| 228.05599999999998 g/mol | RDKit | |
| 228.095774676 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 |
| Molar Refractivity | 67.04160000000003 | RDKit |
