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Molecule
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
Identifiers
CAS Registry Number
536693-96-6
SMILES
OB(O)c1cc(C(F)(F)F)cnc1Cl
InChI Key
OJUNKVOTAZHNAL-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BClF3NO2/c8-5-4(7(13)14)1-3(2-12-5)6(9,10)11/h1-2,13-14H
Names and Synonyms
- Boronic Acid, [2-Chloro-5-(Trifluoromethyl)-3-Pyridinyl]- Synonym
- Boronic acid, [2-chloro-5-(trifluoromethyl)-3-pyridinyl]- Synonym
- 2-Chloro-5-(trifluoromethyl)pyridine-3-boronic acid Synonym
- Dihydroxy(2-chloro-5-trifluoromethyl-3-pyridyl)borane Synonym
- [2-Chloro-5-(trifluoromethyl)pyridin-3-yl]boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.36 g/mol | CAS Common Chemistry |
| 225.362 g/mol | RDKit | |
| 225.357 g/mol | chempirical lib | |
| 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 |
| 52.82 Ų | chempirical lib | |
| LogP | 0.4336 | RDKit |
| Molar Refractivity | 44.07460000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 224.997571108 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 225.36 g/mol. Edit any field — others recompute live.
