(2-fluoro-4-phenylphenyl)boronic acid

• ChemBase ID: 32800
• Molecular Formular: C12H10BFO2
• Molecular Mass: 216.0160032
• Monoisotopic Mass: 216.07578818
• SMILES: c1(cc(c(cc1)B(O)O)F)c1ccccc1
• Canonical SMILES: OB(c1ccc(cc1F)c1ccccc1)O
• InChI: InChI=1S/C12H10BFO2/c14-12-8-10(6-7-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,15-16H
• InChIKey: JUHFAPMMWMSLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-4-phenylphenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-4-phenylphenylboronic acid
• Synonyms: 2-Fluoro-4-phenylbenzeneboronic acid; 4-Borono-3-fluorobiphenyl; 3-Fluoro-[1,1']-biphenyl-4-boronic acid; 3-Fluoro-4-biphenylboronic acid

Database IDs

• CAS Number: 1199616-73-3; 409108-13-0
• MDL Number: MFCD04115668
• PubChem SID: 160996107
• PubChem CID: 22341245

CALCULATED PROPERTIES

• Acid pKa: 8.205435
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4628496
• LogD (pH = 7.4): 3.400849
• Log P: 3.4637
• Molar Refractivity: 55.9561 cm^3
• Polarizability: 24.137463 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237-242°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 98%