[4-(benzyloxy)-2,3-difluorophenyl]boronic acid

• ChemBase ID: 32582
• Molecular Formular: C13H11BF2O3
• Molecular Mass: 264.0324464
• Monoisotopic Mass: 264.07693105
• SMILES: c1(c(c(c(cc1)OCc1ccccc1)F)F)B(O)O
• Canonical SMILES: Fc1c(OCc2ccccc2)ccc(c1F)B(O)O
• InChI: InChI=1S/C13H11BF2O3/c15-12-10(14(17)18)6-7-11(13(12)16)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2
• InChIKey: SWMFGSPOFIKKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)-2,3-difluorophenyl]boronic acid
• IUPAC Traditional name: 4-(benzyloxy)-2,3-difluorophenylboronic acid
• Synonyms: 4-Benzyloxy-2,3-difluorobenzeneboronic acid 98%; 2,3-Difluoro-4-benzyloxyphenylboronic acid; 4-(Benzyloxy)-2,3-difluorophenylboronic acid

Database IDs

• CAS Number: 156635-87-9
• MDL Number: MFCD07644469
• PubChem SID: 160995889
• PubChem CID: 15218753

CALCULATED PROPERTIES

• Acid pKa: 8.183485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4418056
• LogD (pH = 7.4): 3.3768263
• Log P: 3.4427
• Molar Refractivity: 62.1121 cm^3
• Polarizability: 25.02652 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%