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

• ChemBase ID: 300855
• Molecular Formular: C13H18BFO3
• Molecular Mass: 252.0896232
• Monoisotopic Mass: 252.13330306
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1F)CO
• Canonical SMILES: OCc1ccc(c(c1)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BFO3/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-16)7-11(10)15/h5-7,16H,8H2,1-4H3
• InChIKey: JMJGAHCXMCINOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
• IUPAC Traditional name: [3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
• Synonyms: 2-Fluoro-4-methoxyphenylboronic acid pinacol ester; 2-Fluoro-4-methoxybenzeneboronic acid pinacol ester

Database IDs

• MDL Number: MFCD16996299

CALCULATED PROPERTIES

• Acid pKa: 14.719703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2046
• LogD (pH = 7.4): 3.2046
• Log P: 3.2046
• Molar Refractivity: 62.7454 cm^3
• Polarizability: 26.126062 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%