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

• ChemBase ID: 300926
• Molecular Formular: C14H18BFO3
• Molecular Mass: 264.1003232
• Monoisotopic Mass: 264.13330306
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(ccc1F)C(=O)C
• Canonical SMILES: Fc1ccc(cc1B1OC(C(O1)(C)C)(C)C)C(=O)C
• InChI: InChI=1S/C14H18BFO3/c1-9(17)10-6-7-12(16)11(8-10)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3
• InChIKey: ISGMOPAWLVDJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
• Synonyms: 5-Acetyl-2-fluorophenylboronic acid pinacol ester; 5-Acetyl-2-fluorobenzeneboronic acid pinacol ester

Database IDs

• CAS Number: 765916-70-9
• MDL Number: MFCD16996292

CALCULATED PROPERTIES

• Acid pKa: 15.988163
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3484
• LogD (pH = 7.4): 3.3484
• Log P: 3.3484
• Molar Refractivity: 66.3323 cm^3
• Polarizability: 27.403055 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%