1-[4-fluoro-3,5-bis(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-1-one

• ChemBase ID: 291293
• Molecular Formular: C23H35B2FO5
• Molecular Mass: 432.1414032
• Monoisotopic Mass: 432.26546324
• SMILES: CCCCC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)c(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: CCCCC(=O)c1cc(B2OC(C(O2)(C)C)(C)C)c(c(c1)B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C23H35B2FO5/c1-10-11-12-18(27)15-13-16(24-28-20(2,3)21(4,5)29-24)19(26)17(14-15)25-30-22(6,7)23(8,9)31-25/h13-14H,10-12H2,1-9H3
• InChIKey: PNCWXQQEKHXUIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-fluoro-3,5-bis(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-1-one
• IUPAC Traditional name: 1-[4-fluoro-3,5-bis(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-1-one
• Synonyms: 1-(4-Fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pentan-1-one

Database IDs

• CAS Number: 1150561-65-1
• MDL Number: MFCD12026098
• PubChem SID: 180676824
• PubChem CID: 46739481

CALCULATED PROPERTIES

• Acid pKa: 16.91271
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.623
• LogD (pH = 7.4): 6.623
• Log P: 6.623
• Molar Refractivity: 109.8163 cm^3
• Polarizability: 46.59085 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%