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

• ChemBase ID: 803402
• Molecular Formular: C8H5BF3NO2
• Molecular Mass: 214.9370096
• Monoisotopic Mass: 215.03654347
• SMILES: B(O)(O)c1c(ccc(c1)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1ccc(cc1B(O)O)C(F)(F)F
• InChI: InChI=1S/C8H5BF3NO2/c10-8(11,12)6-2-1-5(4-13)7(3-6)9(14)15/h1-3,14-15H
• InChIKey: YQGZUORHRHHHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-cyano-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-cyano-5-(trifluoromethyl)phenylboronic acid
• Synonyms: [2-CYANO-5-(TRIFLUOROMETHYL)PHENYL]BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.222998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3367834
• LogD (pH = 7.4): 2.277077
• Log P: 2.3376
• Molar Refractivity: 42.2988 cm^3
• Polarizability: 16.658192 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%