[4-(benzyloxy)-2,6-difluorophenyl]boronic acid

• ChemBase ID: 32822
• Molecular Formular: C13H11BF2O3
• Molecular Mass: 264.0324464
• Monoisotopic Mass: 264.07693105
• SMILES: c1(c(cc(cc1F)OCc1ccccc1)F)B(O)O
• Canonical SMILES: OB(c1c(F)cc(cc1F)OCc1ccccc1)O
• InChI: InChI=1S/C13H11BF2O3/c15-11-6-10(7-12(16)13(11)14(17)18)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2
• InChIKey: CDIXTACVWOYKES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)-2,6-difluorophenyl]boronic acid
• IUPAC Traditional name: 4-(benzyloxy)-2,6-difluorophenylboronic acid
• Synonyms: (4-(Benzyloxy)-2,6-difluorophenyl)boronic acid; 4-Benzyloxy-2,6-difluorophenylboronic acid

Database IDs

• CAS Number: 156635-89-1
• MDL Number: MFCD12026734
• PubChem SID: 160996129
• PubChem CID: 44558179

CALCULATED PROPERTIES

• Acid pKa: 7.7980967
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.440531
• LogD (pH = 7.4): 3.297089
• Log P: 3.4427
• Molar Refractivity: 62.1121 cm^3
• Polarizability: 25.03009 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%