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

• ChemBase ID: 291292
• Molecular Formular: C17H24BFO3
• Molecular Mass: 306.1800632
• Monoisotopic Mass: 306.18025325
• SMILES: CCCCC(=O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: CCCCC(=O)c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C17H24BFO3/c1-6-7-8-15(20)12-9-10-14(19)13(11-12)18-21-16(2,3)17(4,5)22-18/h9-11H,6-8H2,1-5H3
• InChIKey: WWSWIZAGPCBCIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1150271-37-6
• MDL Number: MFCD12026068
• PubChem SID: 180676823
• PubChem CID: 46739431

CALCULATED PROPERTIES

• Acid pKa: 17.077147
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7692
• LogD (pH = 7.4): 4.7692
• Log P: 4.7692
• Molar Refractivity: 80.1612 cm^3
• Polarizability: 32.914284 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%