(4-cyano-2-fluorophenyl)boronic acid

• ChemBase ID: 96290
• Molecular Formular: C7H5BFNO2
• Molecular Mass: 164.9295032
• Monoisotopic Mass: 165.03973703
• SMILES: B(c1c(cc(cc1)C#N)F)(O)O
• Canonical SMILES: N#Cc1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C7H5BFNO2/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3,11-12H
• InChIKey: HFAUMAIVCYTVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyano-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 4-cyano-2-fluorophenylboronic acid
• Synonyms: 4-Borono-3-fluorobenzonitrile; 4-Cyano-2-fluorobenzeneboronic acid 98%

Database IDs

• CAS Number: 1150114-77-4
• MDL Number: MFCD07644472
• PubChem SID: 162082939
• PubChem CID: 44755209

CALCULATED PROPERTIES

• Acid pKa: 8.108586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5932375
• LogD (pH = 7.4): 1.5170617
• Log P: 1.5943
• Molar Refractivity: 36.5415 cm^3
• Polarizability: 15.092163 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant