3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine

• ChemBase ID: 291287
• Molecular Formular: C13H17BF3NO3
• Molecular Mass: 303.0851896
• Monoisotopic Mass: 303.12535847
• SMILES: FC(F)(F)COc1ncccc1B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: FC(COc1ncccc1B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)9-6-5-7-18-10(9)19-8-13(15,16)17/h5-7H,8H2,1-4H3
• InChIKey: JSYVVFGMCOWXSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine
• Synonyms: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine; 2-(2,2,2-Trifluoroethoxy)pyridine-3-boronic acid pinacol ester; 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine; 2-(2,2,2-三氟乙氧基)吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 1073354-46-7
• MDL Number: MFCD07781172
• PubChem SID: 180676818
• PubChem CID: 24208794

CALCULATED PROPERTIES

• Acid pKa: 19.825848
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0093207
• LogD (pH = 7.4): 4.009399
• Log P: 4.0094
• Molar Refractivity: 65.783 cm^3
• Polarizability: 26.811136 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%