[2-(3,5-difluorophenyl)ethenyl]boronic acid

• ChemBase ID: 239276
• Molecular Formular: C8H7BF2O2
• Molecular Mass: 183.9477864
• Monoisotopic Mass: 184.0507163
• SMILES: B(/C=C/c1cc(cc(c1)F)F)(O)O
• Canonical SMILES: OB(/C=C/c1cc(F)cc(c1)F)O
• InChI: InChI=1S/C8H7BF2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5,12-13H
• InChIKey: KEDVTCOCHDTFRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-difluorophenyl)ethenyl]boronic acid
• IUPAC Traditional name: 2-(3,5-difluorophenyl)ethenylboronic acid
• Synonyms: [2-(3,5-difluorophenyl)ethenyl]boronic acid

Database IDs

• MDL Number: MFCD06202552
• PubChem SID: 164295186
• PubChem CID: 55255303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6542
• LogD (pH = 7.4): 2.6542
• Log P: 2.6542
• Molar Refractivity: 40.8128 cm^3
• Polarizability: 16.482912 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.215

Product Information

• Purity: 95%