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Boronic Acid, [2-Chloro-5-(Trifluoromethyl)-3-Pyridinyl]-
CAS: 536693-96-6 | C6H4BClF3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
536693-96-6
Molecular Formula:
C6H4BClF3NO2
Molecular Mass:
225.36 g/mol
Names and Synonyms:
Boronic Acid, [2-Chloro-5-(Trifluoromethyl)-3-Pyridinyl]-
Boronic acid, [2-chloro-5-(trifluoromethyl)-3-pyridinyl]-
2-Chloro-5-(trifluoromethyl)pyridine-3-boronic acid
Dihydroxy(2-chloro-5-trifluoromethyl-3-pyridyl)borane
[2-Chloro-5-(trifluoromethyl)pyridin-3-yl]boronic acid
Identifiers:
SMILES:
OB(O)c1cc(C(F)(F)F)cnc1Cl
InChI:
InChI=1S/C6H4BClF3NO2/c8-5-4(7(13)14)1-3(2-12-5)6(9,10)11/h1-2,13-14H
Key Properties
Melting Point
138.9-141.1 °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 | 225.36 g/mol | CAS Common Chemistry |
| 225.362 g/mol | RDKit | |
| 224.997571108 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CN=C(Cl)C(=C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BClF3NO2/c8-5-4(7(13)14)1-3(2-12-5)6(9,10)11/h1-2,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=OJUNKVOTAZHNAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138.9-141.1 °C | CAS Common Chemistry |
| Name | Boronic acid, [2-chloro-5-(trifluoromethyl)-3-pyridinyl]- | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.35 Ų | RDKit |
| LogP | 0.4336 | RDKit |
| Molar Refractivity | 44.07460000000002 | RDKit |
