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

• ChemBase ID: 99634
• Molecular Formular: C8H8BF3O2
• Molecular Mass: 203.9541296
• Monoisotopic Mass: 204.05694456
• SMILES: B(c1c(cc(cc1)C(F)(F)F)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1C)C(F)(F)F)O
• InChI: InChI=1S/C8H8BF3O2/c1-5-4-6(8(10,11)12)2-3-7(5)9(13)14/h2-4,13-14H,1H3
• InChIKey: USEHFBIGOATLIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-4-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-methyl-4-(trifluoromethyl)phenylboronic acid
• Synonyms: 2-Methyl-4-(trifluoromethyl)benzeneboronic acid 97%; 2-Methyl-4-(trifluoromethyl)phenylboronic acid

Database IDs

• CAS Number: 957034-45-6
• MDL Number: MFCD08689550
• PubChem SID: 162085897
• PubChem CID: 44558152

CALCULATED PROPERTIES

• Acid pKa: 8.795106
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.989581
• LogD (pH = 7.4): 2.972749
• Log P: 2.9898
• Molar Refractivity: 41.6184 cm^3
• Polarizability: 16.506271 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%; 98%