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B-[4-Fluoro-3-(Trifluoromethyl)Phenyl]Boronic Acid
CAS: 182344-23-6 | C7H5BF4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
182344-23-6
Molecular Formula:
C7H5BF4O2
Molecular Mass:
207.92 g/mol
Names and Synonyms:
B-[4-Fluoro-3-(Trifluoromethyl)Phenyl]Boronic Acid
Boronic acid, B-[4-fluoro-3-(trifluoromethyl)phenyl]-
Boronic acid, [4-fluoro-3-(trifluoromethyl)phenyl]-
B-[4-Fluoro-3-(trifluoromethyl)phenyl]boronic acid
[4-Fluoro-3-(trifluoromethyl)phenyl]boronic acid
3-(Trifluoromethyl)-4-fluorophenylboronic acid
4-fluoro-3-(trifluoromethyl)benzeneboronic acid
Identifiers:
SMILES:
OB(O)c1ccc(F)c(C(F)(F)F)c1
InChI:
InChI=1S/C7H5BF4O2/c9-6-2-1-4(8(13)14)3-5(6)7(10,11)12/h1-3,13-14H
Key Properties
Melting Point
267-269 °C
CAS Common Chemistry
Density
1.50 g/cm³
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 | 207.92 g/mol | CAS Common Chemistry |
| 207.91899999999995 g/mol | RDKit | |
| 208.03187268 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.503 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | FC1=CC=C(C=C1C(F)(F)F)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BF4O2/c9-6-2-1-4(8(13)14)3-5(6)7(10,11)12/h1-3,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=GUJYFCBXDUPORN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 267-269 °C | CAS Common Chemistry |
| Name | B-[4-Fluoro-3-(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 |
| Molar Refractivity | 41.22760000000002 | RDKit |
