[2,3-difluoro-4-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 291087
• Molecular Formular: C9H11BF2O3
• Molecular Mass: 215.9896464
• Monoisotopic Mass: 216.07693105
• SMILES: CC(Oc1ccc(B(O)O)c(F)c1F)C
• Canonical SMILES: CC(Oc1ccc(c(c1F)F)B(O)O)C
• InChI: InChI=1S/C9H11BF2O3/c1-5(2)15-7-4-3-6(10(13)14)8(11)9(7)12/h3-5,13-14H,1-2H3
• InChIKey: CYPWTSVBLPSQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,3-difluoro-4-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 2,3-difluoro-4-isopropoxyphenylboronic acid
• Synonyms: (2,3-Difluoro-4-isopropoxyphenyl)boronic acid

Database IDs

• CAS Number: 1154762-01-2
• PubChem SID: 180676618
• PubChem CID: 54758892

CALCULATED PROPERTIES

• Acid pKa: 8.184842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4208086
• LogD (pH = 7.4): 2.356017
• Log P: 2.4217
• Molar Refractivity: 46.6669 cm^3
• Polarizability: 19.212908 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%