3-bromo-2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 64341
• Molecular Formular: C11H14BBrFNO2
• Molecular Mass: 301.9477632
• Monoisotopic Mass: 301.02849931
• SMILES: B1(c2c(c(ncc2)F)Br)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnc(c1Br)F
• InChI: InChI=1S/C11H14BBrFNO2/c1-10(2)11(3,4)17-12(16-10)7-5-6-15-9(14)8(7)13/h5-6H,1-4H3
• InChIKey: IDLDFQKIZOVRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 3-bromo-2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 3-Bromo-2-fluoropyridine-4-boronic acid pinacol ester

Database IDs

• CAS Number: 1150561-78-6
• MDL Number: MFCD08063110
• PubChem SID: 162030080
• PubChem CID: 44118213

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.977
• LogD (pH = 7.4): 3.977
• Log P: 3.977
• Molar Refractivity: 62.4101 cm^3
• Polarizability: 25.696114 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%