[(3-fluorophenyl)methyl]boronic acid

• ChemBase ID: 243233
• Molecular Formular: C7H8BFO2
• Molecular Mass: 153.9466232
• Monoisotopic Mass: 154.06013812
• SMILES: B(Cc1cc(F)ccc1)(O)O
• Canonical SMILES: OB(Cc1cccc(c1)F)O
• InChI: InChI=1S/C7H8BFO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,10-11H,5H2
• InChIKey: WKNVBMVZEYNEHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-fluorophenyl)methyl]boronic acid
• IUPAC Traditional name: (3-fluorophenyl)methylboronic acid
• Synonyms: [(3-fluorophenyl)methyl]boronic acid

Database IDs

• MDL Number: MFCD11656597
• PubChem SID: 164299143
• PubChem CID: 45090589

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.735
• LogD (pH = 7.4): 1.735
• Log P: 1.735
• Molar Refractivity: 35.8209 cm^3
• Polarizability: 15.072639 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 218°C
• Hydrophobicity(logP): 1.597

Product Information

• Purity: 95%