2,6-difluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 296366
• Molecular Formular: C11H14BF2NO2
• Molecular Mass: 241.0421664
• Monoisotopic Mass: 241.10856553
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(nc1F)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1F)F
• InChI: InChI=1S/C11H14BF2NO2/c1-10(2)11(3,4)17-12(16-10)7-5-6-8(13)15-9(7)14/h5-6H,1-4H3
• InChIKey: CLDFZDCZPCIBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2,6-difluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2,6-Difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2,6-Difluoropyridine-3-boronic acid pinacol ester; 2,6-二氟吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 1072945-00-6
• MDL Number: MFCD09037475
• PubChem SID: 180681897
• PubChem CID: 44755153

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7819
• LogD (pH = 7.4): 3.7819
• Log P: 3.7819
• Molar Refractivity: 56.0184 cm^3
• Polarizability: 22.52857 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-53°C

Safety Information

• 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: 95%