(2-cyano-6-fluorophenyl)boronic acid

• ChemBase ID: 804572
• Molecular Formular: C7H5BFNO2
• Molecular Mass: 164.9295032
• Monoisotopic Mass: 165.03973703
• SMILES: B(O)(O)c1c(cccc1F)C#N
• Canonical SMILES: N#Cc1cccc(c1B(O)O)F
• InChI: InChI=1S/C7H5BFNO2/c9-6-3-1-2-5(4-10)7(6)8(11)12/h1-3,11-12H
• InChIKey: PPLSIVNRHUSMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyano-6-fluorophenyl)boronic acid
• IUPAC Traditional name: 2-cyano-6-fluorophenylboronic acid
• Synonyms: 2-CYANO-6-FLUOROPHENYLBORONIC ACID

Database IDs

• CAS Number: 656235-44-8

CALCULATED PROPERTIES

• Acid pKa: 7.789955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5920901
• LogD (pH = 7.4): 1.4463515
• Log P: 1.5943
• Molar Refractivity: 36.5415 cm^3
• Polarizability: 15.093932 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%