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

• ChemBase ID: 813293
• Molecular Formular: C7H6BF3O3
• Molecular Mass: 205.9269496
• Monoisotopic Mass: 206.03620911
• SMILES: B(O)(O)c1c(cc(cc1)O)C(F)(F)F
• Canonical SMILES: Oc1ccc(c(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C7H6BF3O3/c9-7(10,11)5-3-4(12)1-2-6(5)8(13)14/h1-3,12-14H
• InChIKey: MHKOVSRFDDLIFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-hydroxy-2-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-hydroxy-2-(trifluoromethyl)phenylboronic acid
• Synonyms: 4-HYDROXY-2-(TRIFLUOROMETHYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 943918-05-6

CALCULATED PROPERTIES

• Acid pKa: 8.0925665
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2370954
• LogD (pH = 7.4): 2.156474
• Log P: 2.2382
• Molar Refractivity: 38.5581 cm^3
• Polarizability: 15.505239 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%