(2-cyano-3-fluorophenyl)boronic acid

• ChemBase ID: 803398
• Molecular Formular: C7H5BFNO2
• Molecular Mass: 164.9295032
• Monoisotopic Mass: 165.03973703
• SMILES: B(O)(O)c1c(c(ccc1)F)C#N
• Canonical SMILES: N#Cc1c(F)cccc1B(O)O
• InChI: InChI=1S/C7H5BFNO2/c9-7-3-1-2-6(8(11)12)5(7)4-10/h1-3,11-12H
• InChIKey: SJGAIKIHINNTDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyano-3-fluorophenyl)boronic acid
• IUPAC Traditional name: 2-cyano-3-fluorophenylboronic acid
• Synonyms: 2-CYANO-3-FLUOROPHENYLBORONIC ACID

Database IDs

• CAS Number: 1218993-03-3

CALCULATED PROPERTIES

• Acid pKa: 8.195246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5934296
• LogD (pH = 7.4): 1.5300629
• Log P: 1.5943
• Molar Refractivity: 36.5415 cm^3
• Polarizability: 15.093299 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%