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

• ChemBase ID: 99472
• Molecular Formular: C18H20BFO2
• Molecular Mass: 298.1596032
• Monoisotopic Mass: 298.1540385
• SMILES: O1C(C)(C)C(C)(C)OB1c1ccc(c(c1)F)c1ccccc1
• Canonical SMILES: Fc1cc(ccc1c1ccccc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H20BFO2/c1-17(2)18(3,4)22-19(21-17)14-10-11-15(16(20)12-14)13-8-6-5-7-9-13/h5-12H,1-4H3
• InChIKey: OGXPMMGBQKEWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(3-fluoro-4-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(2-Fluorobiphenyl-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)biphenyl; 2-Fluoro-[1,1'-biphenyl]-4-boronic acid, pinacol ester 98%

Database IDs

• CAS Number: 269410-15-3
• MDL Number: MFCD09258651
• PubChem SID: 162085737
• PubChem CID: 21923928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7243
• LogD (pH = 7.4): 5.7243
• Log P: 5.7243
• Molar Refractivity: 81.0657 cm^3
• Polarizability: 34.624844 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon