2-(2-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 300431
• Molecular Formular: C13H18BFO2
• Molecular Mass: 236.0902232
• Monoisotopic Mass: 236.13838844
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1F)C
• Canonical SMILES: Cc1ccc(c(c1)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BFO2/c1-9-6-7-10(11(15)8-9)14-16-12(2,3)13(4,5)17-14/h6-8H,1-5H3
• InChIKey: MKWDECBHRFNFGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(2-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-Fluoro-4-methylphenylboronic acid pinacol ester; 2-Fluoro-4-methylbenzeneboronic acid pinacol ester

Database IDs

• MDL Number: MFCD18779806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5071
• LogD (pH = 7.4): 4.5071
• Log P: 4.5071
• Molar Refractivity: 60.9707 cm^3
• Polarizability: 25.417149 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%