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2,4-Bis(Trifluoromethyl)Phenylboronic Acid
CAS: 153254-09-2 | C8H5BF6O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
153254-09-2
Molecular Formula:
C8H5BF6O2
Molecular Mass:
257.93 g/mol
Names and Synonyms:
2,4-Bis(Trifluoromethyl)Phenylboronic Acid
Boronic acid, B-[2,4-bis(trifluoromethyl)phenyl]-
Boronic acid, [2,4-bis(trifluoromethyl)phenyl]-
B-[2,4-Bis(trifluoromethyl)phenyl]boronic acid
2,4-Bis(trifluoromethyl)phenylboronic acid
2,4-Bis(trifluoromethyl)benzeneboronic acid
2,4-Di(trifluoromethyl)benzeneboronic acid
[2′,4′-Bis(trifluoromethyl)phenyl]boronic acid
(2,4-Ditrifluoromethylphenyl)boronic acid
Identifiers:
SMILES:
OB(O)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChI:
InChI=1S/C8H5BF6O2/c10-7(11,12)4-1-2-6(9(16)17)5(3-4)8(13,14)15/h1-3,16-17H
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 | 257.93 g/mol | CAS Common Chemistry |
| 257.92599999999993 g/mol | RDKit | |
| 258.02867912 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=C(B(O)O)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BF6O2/c10-7(11,12)4-1-2-6(9(16)17)5(3-4)8(13,14)15/h1-3,16-17H | CAS Common Chemistry |
| InChI Key | InChIKey=WLYPBMBWKYALCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Bis(trifluoromethyl)phenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 1.4039999999999997 | RDKit |
| Molar Refractivity | 46.27160000000001 | RDKit |
