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

• ChemBase ID: 95184
• Molecular Formular: C8H8BF3O3
• Molecular Mass: 219.9535296
• Monoisotopic Mass: 220.05185918
• SMILES: O(c1c(ccc(c1)C(F)(F)F)B(O)O)C
• Canonical SMILES: COc1cc(ccc1B(O)O)C(F)(F)F
• InChI: InChI=1S/C8H8BF3O3/c1-15-7-4-5(8(10,11)12)2-3-6(7)9(13)14/h2-4,13-14H,1H3
• InChIKey: UCNRYDKUBYQIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methoxy-4-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-methoxy-4-(trifluoromethyl)phenylboronic acid
• Synonyms: 2-Methoxy-4-(trifluoromethyl)benzeneboronic acid; 2-METHOXY-4-(TRIFLUOROMETHYL)-PHENYLBORONIC ACID; (2-Methoxy-4-(trifluoromethyl)phenyl)boronic acid

Database IDs

• CAS Number: 312936-89-3
• MDL Number: MFCD03428511
• PubChem SID: 162081834
• PubChem CID: 24901776

CALCULATED PROPERTIES

• Acid pKa: 8.392228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2693467
• LogD (pH = 7.4): 2.2280095
• Log P: 2.2699
• Molar Refractivity: 43.0404 cm^3
• Polarizability: 17.349121 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%