(3-cyano-2-fluorophenyl)boronic acid

• ChemBase ID: 32719
• Molecular Formular: C7H5BFNO2
• Molecular Mass: 164.9295032
• Monoisotopic Mass: 165.03973703
• SMILES: c1(c(c(ccc1)C#N)F)B(O)O
• Canonical SMILES: N#Cc1cccc(c1F)B(O)O
• InChI: InChI=1S/C7H5BFNO2/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-3,11-12H
• InChIKey: HENIWPFEWBREIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-cyano-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-cyano-2-fluorophenylboronic acid
• Synonyms: 2-Fluoro-3-cyanophenylboronic acid; 3-Borono-2-fluorobenzonitrile; 3-Cyano-2-fluorobenzeneboronic acid; (3-Cyano-2-fluorophenyl)boronic acid; 3-CYANO-2-FLUOROPHENYLBORONIC ACID

Database IDs

• CAS Number: 957121-05-0
• MDL Number: MFCD07374984
• PubChem SID: 160996026
• PubChem CID: 44558173

CALCULATED PROPERTIES

• Acid pKa: 8.09046
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5931923
• LogD (pH = 7.4): 1.5140574
• Log P: 1.5943
• Molar Refractivity: 36.5415 cm^3
• Polarizability: 15.09296 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%