[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid

• ChemBase ID: 99476
• Molecular Formular: C8H7BF4O3
• Molecular Mass: 237.9439928
• Monoisotopic Mass: 238.04243736
• SMILES: B(c1cc(c(cc1)OCC(F)(F)F)F)(O)O
• Canonical SMILES: Fc1cc(ccc1OCC(F)(F)F)B(O)O
• InChI: InChI=1S/C8H7BF4O3/c10-6-3-5(9(14)15)1-2-7(6)16-4-8(11,12)13/h1-3,14-15H,4H2
• InChIKey: DPSYYQDRJMHAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-4-(2,2,2-trifluoroethoxy)phenylboronic acid
• Synonyms: 4-Borono-beta,beta,beta,2-tetrafluorophenetole; 3-Fluoro-4-(2,2,2-trifluoroethoxy)benzeneboronic acid 98%; (3-Fluoro-4-(2,2,2-trifluoroethoxy)phenyl)boronic acid

Database IDs

• CAS Number: 947533-09-7
• MDL Number: MFCD09258747
• PubChem SID: 162085741
• PubChem CID: 44717669

CALCULATED PROPERTIES

• Acid pKa: 8.716064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5013375
• LogD (pH = 7.4): 2.481224
• Log P: 2.5016
• Molar Refractivity: 42.7332 cm^3
• Polarizability: 17.275133 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 95+%