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3-Fluorophenylboronic Acid
CAS: 768-35-4 | C6H6BFO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
768-35-4
Molecular Formula:
C6H6BFO2
Molecular Weight:
139.922 g/mol
Names and Synonyms:
3-Fluorophenylboronic Acid
Boronic acid, B-(3-fluorophenyl)-
Benzeneboronic acid, m-fluoro-
Boronic acid, (3-fluorophenyl)-
B-(3-Fluorophenyl)boronic acid
3-Fluorophenylboronic acid
3-Fluorobenzeneboronic acid
m-Fluorophenylboronic acid
(3-Fluorophenyl-1-yl)boronic acid
Identifiers:
SMILES:
OB(O)c1cccc(F)c1
InChI:
InChI=1S/C6H6BFO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 139.92 g/mol | Legacy Database |
| cas-canonical-smile | FC1=CC=CC(=C1)B(O)O None | Legacy Database |
| cas-inchi | InChI=1S/C6H6BFO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H None | Legacy Database |
| cas-inchi-key | InChIKey=KNXQDJCZSVHEIW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Fluorophenylboronic acid None | Legacy Database |
| LogP | -0.4945000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.922 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.044488052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.225600000000014 | RDKit |
