[3-cyano-5-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 291544
• Molecular Formular: C8H5BF3NO2
• Molecular Mass: 214.9370096
• Monoisotopic Mass: 215.03654347
• SMILES: FC(c1cc(C#N)cc(B(O)O)c1)(F)F
• Canonical SMILES: N#Cc1cc(cc(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C8H5BF3NO2/c10-8(11,12)6-1-5(4-13)2-7(3-6)9(14)15/h1-3,14-15H
• InChIKey: CTJAWCWPRYNDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-cyano-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-cyano-5-(trifluoromethyl)phenylboronic acid
• Synonyms: (3-Cyano-5-(trifluoromethyl)phenyl)boronic acid

Database IDs

• CAS Number: 1212021-62-9
• MDL Number: MFCD03095102
• PubChem SID: 180677075
• PubChem CID: 56776695

CALCULATED PROPERTIES

• Acid pKa: 8.532025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.337199
• LogD (pH = 7.4): 2.3068442
• Log P: 2.3376
• Molar Refractivity: 42.2988 cm^3
• Polarizability: 16.65633 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%