[4-cyano-3-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 802017
• Molecular Formular: C8H5BF3NO2
• Molecular Mass: 214.9370096
• Monoisotopic Mass: 215.03654347
• SMILES: B(O)(O)c1cc(c(cc1)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)B(O)O
• InChI: InChI=1S/C8H5BF3NO2/c10-8(11,12)7-3-6(9(14)15)2-1-5(7)4-13/h1-3,14-15H
• InChIKey: YBQDFMCBPJKZJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-cyano-3-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-cyano-3-(trifluoromethyl)phenylboronic acid
• Synonyms: 4-CYANO-3-(TRIFLUOROMETHYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 915299-32-0

CALCULATED PROPERTIES

• Acid pKa: 8.586347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3372462
• LogD (pH = 7.4): 2.3103495
• Log P: 2.3376
• Molar Refractivity: 42.2988 cm^3
• Polarizability: 16.657766 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%