2-[(4-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 815348
• Molecular Formular: C13H18BFO2
• Molecular Mass: 236.0902232
• Monoisotopic Mass: 236.13838844
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1ccc(cc1)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C13H18BFO2/c1-12(2)13(3,4)17-14(16-12)9-10-5-7-11(15)8-6-10/h5-8H,9H2,1-4H3
• InChIKey: RLTRQJNDILQGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(4-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(4-fluorobenzyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 243145-83-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9956
• LogD (pH = 7.4): 3.9956
• Log P: 3.9956
• Molar Refractivity: 60.9305 cm^3
• Polarizability: 25.50852 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%