(3,3,3-trifluoroprop-1-en-2-yl)boronic acid

• ChemBase ID: 798956
• Molecular Formular: C3H4BF3O2
• Molecular Mass: 139.8688696
• Monoisotopic Mass: 140.02564443
• SMILES: B(O)(O)C(=C)C(F)(F)F
• Canonical SMILES: OB(C(=C)C(F)(F)F)O
• InChI: InChI=1S/C3H4BF3O2/c1-2(4(8)9)3(5,6)7/h8-9H,1H2
• InChIKey: POVDLRLOSUDCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,3,3-trifluoroprop-1-en-2-yl)boronic acid
• IUPAC Traditional name: 3,3,3-trifluoroprop-1-en-2-ylboronic acid
• Synonyms: [1-(trifluoromethyl)ethenyl]-boronic acid

Database IDs

• CAS Number: 357274-85-2

CALCULATED PROPERTIES

• Acid pKa: 9.275511
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7359276
• LogD (pH = 7.4): 0.7302849
• Log P: 0.736
• Molar Refractivity: 21.0387 cm^3
• Polarizability: 8.95318 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%