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

• ChemBase ID: 99445
• Molecular Formular: C8H8BF3O3
• Molecular Mass: 219.9535296
• Monoisotopic Mass: 220.05185918
• SMILES: B(c1ccc(cc1)OCC(F)(F)F)(O)O
• Canonical SMILES: OB(c1ccc(cc1)OCC(F)(F)F)O
• InChI: InChI=1S/C8H8BF3O3/c10-8(11,12)5-15-7-3-1-6(2-4-7)9(13)14/h1-4,13-14H,5H2
• InChIKey: DWRAMTYYMNLVBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2,2,2-trifluoroethoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(2,2,2-trifluoroethoxy)phenylboronic acid
• Synonyms: 4-(2,2,2-Trifluoroethoxy)benzeneboronic acid 98%

Database IDs

• CAS Number: 886536-37-4
• MDL Number: MFCD09027239
• PubChem SID: 162085710
• PubChem CID: 43145300

CALCULATED PROPERTIES

• Acid pKa: 8.872021
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3619165
• LogD (pH = 7.4): 2.3477714
• Log P: 2.3621
• Molar Refractivity: 42.5168 cm^3
• Polarizability: 17.362026 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant