[2,4,6-trifluoro-3-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 94525
• Molecular Formular: C9H10BF3O3
• Molecular Mass: 233.9801096
• Monoisotopic Mass: 234.06750924
• SMILES: B(c1c(c(c(cc1F)F)OC(C)C)F)(O)O
• Canonical SMILES: CC(Oc1c(F)cc(c(c1F)B(O)O)F)C
• InChI: InChI=1S/C9H10BF3O3/c1-4(2)16-9-6(12)3-5(11)7(8(9)13)10(14)15/h3-4,14-15H,1-2H3
• InChIKey: ROCZYUISNXPFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4,6-trifluoro-3-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 2,4,6-trifluoro-3-isopropoxyphenylboronic acid
• Synonyms: 3-Isopropoxy-2,4,6-trifluorophenylboronic acid; 3-Isopropoxy-2,4,6-trifluorobenzeneboronic acid; 3-异丙氧基-2,4,6-三氟苯基硼酸

Database IDs

• CAS Number: 871125-73-4
• MDL Number: MFCD07784388
• PubChem SID: 162081179; 24884282
• PubChem CID: 16218047

CALCULATED PROPERTIES

• Acid pKa: 7.6427627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5581017
• LogD (pH = 7.4): 2.3652413
• Log P: 2.5612
• Molar Refractivity: 46.8833 cm^3
• Polarizability: 19.060045 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-107 °C; 103-107°C

Safety Information

• Storage Warning: Corrosive
• German water hazard class: 3

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C9H10BF3O3

DETAILS

Sigma Aldrich - 657360

Other Notes
May contain varying amounts of anhydride
Packaging
1, 5 g in glass bottle