{2-[3-(trifluoromethyl)phenyl]ethenyl}boronic acid

• ChemBase ID: 811315
• Molecular Formular: C9H8BF3O2
• Molecular Mass: 215.9648296
• Monoisotopic Mass: 216.05694456
• SMILES: B(O)(O)C=Cc1cc(ccc1)C(F)(F)F
• Canonical SMILES: OB(C=Cc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C9H8BF3O2/c11-9(12,13)8-3-1-2-7(6-8)4-5-10(14)15/h1-6,14-15H
• InChIKey: HGEVMEKGPYPLRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(trifluoromethyl)phenyl]ethenyl}boronic acid
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]ethenylboronic acid
• Synonyms: 2-(3-TRIFLUOROMETHYL-PHENYL)-ETHENEBORONIC ACID

Database IDs

• CAS Number: 698998-84-4

CALCULATED PROPERTIES

• Acid pKa: 9.820492
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2579794
• LogD (pH = 7.4): 3.256363
• Log P: 3.258
• Molar Refractivity: 46.3537 cm^3
• Polarizability: 18.19737 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%