[4-(3-fluorophenoxy)phenyl]boronic acid

• ChemBase ID: 291295
• Molecular Formular: C12H10BFO3
• Molecular Mass: 232.0154032
• Monoisotopic Mass: 232.0707028
• SMILES: Fc1cc(Oc2ccc(B(O)O)cc2)ccc1
• Canonical SMILES: Fc1cccc(c1)Oc1ccc(cc1)B(O)O
• InChI: InChI=1S/C12H10BFO3/c14-10-2-1-3-12(8-10)17-11-6-4-9(5-7-11)13(15)16/h1-8,15-16H
• InChIKey: GJKLNXCGVYJBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-fluorophenoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(3-fluorophenoxy)phenylboronic acid
• Synonyms: (4-(3-Fluorophenoxy)phenyl)boronic acid

Database IDs

• CAS Number: 1029438-36-5
• MDL Number: MFCD14636485
• PubChem SID: 180676826
• PubChem CID: 53216757

CALCULATED PROPERTIES

• Acid pKa: 8.831019
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2080984
• LogD (pH = 7.4): 3.1925783
• Log P: 3.2083
• Molar Refractivity: 57.0607 cm^3
• Polarizability: 23.523851 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%