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Molecule
(3,5-Difluorophenyl)Boronic Acid
CAS: 156545-07-2 · C6H5BF2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 156545-07-2
- Molecular Formula
- C6H5BF2O2
- Molecular Mass
- 157.91199999999998 g/mol
Identifiers
CAS Registry Number
156545-07-2
SMILES
OB(O)c1cc(F)cc(F)c1
InChI Key
QWQBQRYFWNIDOC-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BF2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10-11H
Names and Synonyms
- (3,5-Difluorophenyl)Boronic Acid Synonym
- Boronic acid, B-(3,5-difluorophenyl)- Synonym
- Boronic acid, (3,5-difluorophenyl)- Synonym
- B-(3,5-Difluorophenyl)boronic acid Synonym
- (3,5-Difluorophenyl)boronic acid Synonym
- (3,5-Difluorophenyl)dihydroxyborane Synonym
- 3,5-Difluorobenzeneboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | FC=1C=C(F)C=C(C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BF2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10-11H | CAS Common Chemistry |
| InChI Key | InChIKey=QWQBQRYFWNIDOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (3,5-Difluorophenyl)boronic acid | CAS Common Chemistry |
| Molecular Mass | 157.91199999999998 g/mol | RDKit |
| 158.03506624 g/mol | RDKit | |
| 157.912 g/mol | RDKit | |
| 157.91 g/mol | chempirical lib | |
| Heavy Atom Count | 11 | 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 | -0.35540000000000016 | RDKit |
| -0.3554 | RDKit | |
| Molar Refractivity | 36.18360000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.91 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 157.91 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5BF2O2.
