[4-(3,5-difluorophenoxy)phenyl]boronic acid

• ChemBase ID: 291093
• Molecular Formular: C12H9BF2O3
• Molecular Mass: 250.0058664
• Monoisotopic Mass: 250.06128099
• SMILES: Fc1cc(F)cc(Oc2ccc(B(O)O)cc2)c1
• Canonical SMILES: OB(c1ccc(cc1)Oc1cc(F)cc(c1)F)O
• InChI: InChI=1S/C12H9BF2O3/c14-9-5-10(15)7-12(6-9)18-11-3-1-8(2-4-11)13(16)17/h1-7,16-17H
• InChIKey: LIKIWPBJKMQKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3,5-difluorophenoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(3,5-difluorophenoxy)phenylboronic acid
• Synonyms: (4-(3,5-Difluorophenoxy)phenyl)boronic acid

Database IDs

• CAS Number: 1029438-51-4
• MDL Number: MFCD14636486
• PubChem SID: 180676624
• PubChem CID: 53216758

CALCULATED PROPERTIES

• Acid pKa: 8.830439
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3475983
• LogD (pH = 7.4): 3.3320575
• Log P: 3.3478
• Molar Refractivity: 57.2771 cm^3
• Polarizability: 23.258598 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%