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B-[3-Fluoro-5-(Phenylmethoxy)Phenyl]Boronic Acid
CAS: 850589-56-9 | C13H12BFO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
850589-56-9
Molecular Formula:
C13H12BFO3
Molecular Mass:
246.05 g/mol
Names and Synonyms:
B-[3-Fluoro-5-(Phenylmethoxy)Phenyl]Boronic Acid
Boronic acid, B-[3-fluoro-5-(phenylmethoxy)phenyl]-
Boronic acid, [3-fluoro-5-(phenylmethoxy)phenyl]-
B-[3-Fluoro-5-(phenylmethoxy)phenyl]boronic acid
(3-Benzyloxy-5-fluorophenyl)boronic acid
(3-Fluoro-5-phenylmethoxyphenyl)boronic acid
Identifiers:
SMILES:
OB(O)c1cc(F)cc(OCc2ccccc2)c1
InChI:
InChI=1S/C13H12BFO3/c15-12-6-11(14(16)17)7-13(8-12)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2
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 | 246.05 g/mol | CAS Common Chemistry |
| 246.046 g/mol | RDKit | |
| 246.086352864 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(OCC=2C=CC=CC2)C=C(C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C13H12BFO3/c15-12-6-11(14(16)17)7-13(8-12)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QQOFKMPPQQMUDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-[3-Fluoro-5-(phenylmethoxy)phenyl]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 |
| Molar Refractivity | 66.99960000000003 | RDKit |
