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(3,4,5-Trifluorophenyl)Boronic Acid
CAS: 143418-49-9 | C6H4BF3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
143418-49-9
Molecular Formula:
C6H4BF3O2
Molecular Mass:
175.90 g/mol
Names and Synonyms:
(3,4,5-Trifluorophenyl)Boronic Acid
Boronic acid, B-(3,4,5-trifluorophenyl)-
Boronic acid, (3,4,5-trifluorophenyl)-
B-(3,4,5-Trifluorophenyl)boronic acid
(3,4,5-Trifluorophenyl)boronic acid
3,4,5-Trifluorobenzeneboronic acid
Identifiers:
SMILES:
OB(O)c1cc(F)c(F)c(F)c1
InChI:
InChI=1S/C6H4BF3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.90 g/mol | CAS Common Chemistry |
| 175.902 g/mol | RDKit | |
| 176.025644428 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 36.14160000000002 | RDKit |
