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Molecule
(3,4,5-Trifluorophenyl)Boronic Acid
CAS: 143418-49-9 · C6H4BF3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 143418-49-9
- Molecular Formula
- C6H4BF3O2
- Molecular Mass
- 175.902 g/mol
Identifiers
CAS Registry Number
143418-49-9
SMILES
OB(O)c1cc(F)c(F)c(F)c1
InChI Key
UHDDEIOYXFXNNJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BF3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H
Names and Synonyms
- (3,4,5-Trifluorophenyl)Boronic Acid Systematic Name
- Boronic acid, B-(3,4,5-trifluorophenyl)- Synonym
- Boronic acid, (3,4,5-trifluorophenyl)- Synonym
- B-(3,4,5-Trifluorophenyl)boronic acid Synonym
- (3,4,5-Trifluorophenyl)boronic acid Synonym
- 3,4,5-Trifluorobenzeneboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | FC=1C=C(C=C(F)C1F)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BF3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H | CAS Common Chemistry |
| InChI Key | InChIKey=UHDDEIOYXFXNNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (3,4,5-Trifluorophenyl)boronic acid | CAS Common Chemistry |
| Molecular Mass | 175.902 g/mol | RDKit |
| 176.025644428 g/mol | RDKit | |
| 175.9 g/mol | chempirical lib | |
| Heavy Atom Count | 12 | 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 | -0.21630000000000005 | RDKit |
| -0.2163 | RDKit | |
| Molar Refractivity | 36.14160000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 175.90 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.
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MW = 175.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BF3O2.
