[4-methyl-2-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 294881
• Molecular Formular: C8H8BF3O2
• Molecular Mass: 203.9541296
• Monoisotopic Mass: 204.05694456
• SMILES: FC(c1cc(C)ccc1B(O)O)(F)F
• Canonical SMILES: Cc1ccc(c(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C8H8BF3O2/c1-5-2-3-7(9(13)14)6(4-5)8(10,11)12/h2-4,13-14H,1H3
• InChIKey: KDOJXIIVCMNOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-2-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-methyl-2-(trifluoromethyl)phenylboronic acid
• Synonyms: (4-Methyl-2-(trifluoromethyl)phenyl)boronic acid

Database IDs

• CAS Number: 1021860-94-5
• MDL Number: MFCD11616521
• PubChem SID: 180680412
• PubChem CID: 20747642

CALCULATED PROPERTIES

• Acid pKa: 8.49493
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9893632
• LogD (pH = 7.4): 2.9564035
• Log P: 2.9898
• Molar Refractivity: 41.6184 cm^3
• Polarizability: 16.507034 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%