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Molecule
3-Fluorophenylboronic Acid
CAS: 768-35-4 · C6H6BFO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 768-35-4
- Molecular Formula
- C6H6BFO2
- Molecular Mass
- 139.922 g/mol
Identifiers
CAS Registry Number
768-35-4
SMILES
OB(O)c1cccc(F)c1
InChI Key
KNXQDJCZSVHEIW-UHFFFAOYSA-N
InChI
InChI=1S/C6H6BFO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
Names and Synonyms
- 3-Fluorophenylboronic Acid Synonym
- Boronic acid, B-(3-fluorophenyl)- Synonym
- Benzeneboronic acid, m-fluoro- Synonym
- Boronic acid, (3-fluorophenyl)- Synonym
- B-(3-Fluorophenyl)boronic acid Synonym
- 3-Fluorophenylboronic acid Synonym
- 3-Fluorobenzeneboronic acid Synonym
- m-Fluorophenylboronic acid Synonym
- (3-Fluorophenyl-1-yl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | FC1=CC=CC(=C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BFO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=KNXQDJCZSVHEIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluorophenylboronic acid | CAS Common Chemistry |
| Molecular Mass | 139.922 g/mol | RDKit |
| 140.044488052 g/mol | RDKit | |
| 139.92 g/mol | chempirical lib | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.4945000000000004 | RDKit |
| -0.4945 | RDKit | |
| Molar Refractivity | 36.225600000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 139.92 g/mol | CAS Common Chemistry |
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
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MW = 139.92 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6BFO2.
