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

• ChemBase ID: 811919
• Molecular Formular: C8H8BF3O2
• Molecular Mass: 203.9541296
• Monoisotopic Mass: 204.05694456
• SMILES: B(O)(O)c1cc(cc(c1)C)C(F)(F)F
• Canonical SMILES: Cc1cc(cc(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C8H8BF3O2/c1-5-2-6(8(10,11)12)4-7(3-5)9(13)14/h2-4,13-14H,1H3
• InChIKey: ZZLZUGHSZSVQMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methyl-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-methyl-5-(trifluoromethyl)phenylboronic acid
• Synonyms: 3-(TRIFLUOROMETHYL)-5-METHYL-PHENYLBORONIC ACID

Database IDs

• CAS Number: 850411-13-1

CALCULATED PROPERTIES

• Acid pKa: 8.682025
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.989516
• LogD (pH = 7.4): 2.9678042
• Log P: 2.9898
• Molar Refractivity: 41.6184 cm^3
• Polarizability: 16.505812 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%