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2-Trifluoromethylphenylboronic Acid
CAS: 1423-27-4 | C7H6BF3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1423-27-4
Molecular Formula:
C7H6BF3O2
Molecular Mass:
189.93 g/mol
Names and Synonyms:
2-Trifluoromethylphenylboronic Acid
Boronic acid, B-[2-(trifluoromethyl)phenyl]-
o-Tolueneboronic acid, α,α,α-trifluoro-
Boronic acid, [2-(trifluoromethyl)phenyl]-
B-[2-(Trifluoromethyl)phenyl]boronic acid
2-Trifluoromethylbenzeneboronic acid
2-Trifluoromethylphenylboronic acid
Identifiers:
SMILES:
OB(O)c1ccccc1C(F)(F)F
InChI:
InChI=1S/C7H6BF3O2/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4,12-13H
Key Properties
Melting Point
106-107 °C
CAS Common Chemistry
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 | 189.93 g/mol | CAS Common Chemistry |
| 189.92899999999995 g/mol | RDKit | |
| 190.041294492 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BF3O2/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4,12-13H | CAS Common Chemistry |
| InChI Key | InChIKey=JNSBEPKGFVENFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-107 °C | CAS Common Chemistry |
| Name | 2-Trifluoromethylphenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 0.38519999999999976 | RDKit |
| Molar Refractivity | 41.26960000000001 | RDKit |
