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Molecule
B-[4-Fluoro-2-(Trifluoromethyl)Phenyl]Boronic Acid
CAS: 182344-16-7 · C7H5BF4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 182344-16-7
- Molecular Formula
- C7H5BF4O2
- Molecular Mass
- 207.92 g/mol
Identifiers
CAS Registry Number
182344-16-7
SMILES
OB(O)c1ccc(F)cc1C(F)(F)F
InChI Key
SWUPLEAGZOKLNX-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BF4O2/c9-4-1-2-6(8(13)14)5(3-4)7(10,11)12/h1-3,13-14H
Names and Synonyms
- B-[4-Fluoro-2-(Trifluoromethyl)Phenyl]Boronic Acid Synonym
- Boronic acid, B-[4-fluoro-2-(trifluoromethyl)phenyl]- Synonym
- Boronic acid, [4-fluoro-2-(trifluoromethyl)phenyl]- Synonym
- B-[4-Fluoro-2-(trifluoromethyl)phenyl]boronic acid Synonym
- (4-Fluoro-2-trifluoromethylphenyl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.92 g/mol | CAS Common Chemistry |
| 207.91899999999995 g/mol | RDKit | |
| 208.03187268 g/mol | RDKit | |
| 207.919 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(B(O)O)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BF4O2/c9-4-1-2-6(8(13)14)5(3-4)7(10,11)12/h1-3,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=SWUPLEAGZOKLNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-[4-Fluoro-2-(trifluoromethyl)phenyl]boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 0.5242999999999999 | RDKit |
| 0.5243 | RDKit | |
| Molar Refractivity | 41.22760000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 207.917 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 207.92 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BF4O2.
