Back to Search
Molecule
(2-Benzyloxy-4-Fluorophenyl)Boronic Acid
CAS: 848779-87-3 · C13H12BFO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 848779-87-3
- Molecular Formula
- C13H12BFO3
- Molecular Mass
- 246.05 g/mol
Identifiers
CAS Registry Number
848779-87-3
SMILES
OB(O)c1ccc(F)cc1OCc1ccccc1
InChI Key
IFPQNCKVOQKEIU-UHFFFAOYSA-N
InChI
InChI=1S/C13H12BFO3/c15-11-6-7-12(14(16)17)13(8-11)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2
Names and Synonyms
- (2-Benzyloxy-4-Fluorophenyl)Boronic Acid Common Name
- Boronic acid, B-[4-fluoro-2-(phenylmethoxy)phenyl]- Synonym
- Boronic acid, [4-fluoro-2-(phenylmethoxy)phenyl]- Synonym
- B-[4-Fluoro-2-(phenylmethoxy)phenyl]boronic acid Synonym
- (2-Benzyloxy-4-fluorophenyl)boronic acid Synonym
- (4-Fluoro-2-phenylmethoxyphenyl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.05 g/mol | CAS Common Chemistry |
| 246.046 g/mol | RDKit | |
| 246.086352864 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(B(O)O)C(OCC=2C=CC=CC2)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12BFO3/c15-11-6-7-12(14(16)17)13(8-11)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IFPQNCKVOQKEIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (2-Benzyloxy-4-fluorophenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 1.0844999999999998 | RDKit |
| 1.0845 | RDKit | |
| Molar Refractivity | 66.99960000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 246.044 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 246.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12BFO3.
