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

• ChemBase ID: 811303
• Molecular Formular: C13H18BFO2
• Molecular Mass: 236.0902232
• Monoisotopic Mass: 236.13838844
• SMILES: CC1(C)OB(OC1(C)C)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BFO2/c1-9-8-10(15)6-7-11(9)14-16-12(2,3)13(4,5)17-14/h6-8H,1-5H3
• InChIKey: HHWOQSZBVGPYMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4-fluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 4-FLUORO-2-METHYLPHENYLBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 815631-56-2

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: 25.415014 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%