(2,4,6-trifluoro-3-propoxyphenyl)boronic acid

• ChemBase ID: 94526
• Molecular Formular: C9H10BF3O3
• Molecular Mass: 233.9801096
• Monoisotopic Mass: 234.06750924
• SMILES: B(c1c(c(c(cc1F)F)OCCC)F)(O)O
• Canonical SMILES: CCCOc1c(F)cc(c(c1F)B(O)O)F
• InChI: InChI=1S/C9H10BF3O3/c1-2-3-16-9-6(12)4-5(11)7(8(9)13)10(14)15/h4,14-15H,2-3H2,1H3
• InChIKey: FRGFAHSCPSYBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-trifluoro-3-propoxyphenyl)boronic acid
• IUPAC Traditional name: 2,4,6-trifluoro-3-propoxyphenylboronic acid
• Synonyms: 3-Propoxy-2,4,6-trifluorophenylboronic acid; 3-Propoxy-2,4,6-trifluorobenzeneboronic acid; 3-丙氧基-2,4,6-三氟苯硼酸

Database IDs

• CAS Number: 871125-70-1; 871125-73-4
• MDL Number: MFCD07784389
• PubChem SID: 162081180; 24884283
• PubChem CID: 16218048

CALCULATED PROPERTIES

• Acid pKa: 7.643364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.613606
• LogD (pH = 7.4): 2.4209604
• Log P: 2.6167
• Molar Refractivity: 46.9885 cm^3
• Polarizability: 19.060179 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-107°C; 123-126 °C

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C9H10BF3O3

DETAILS

Sigma Aldrich - 657379

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