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

• ChemBase ID: 100118
• Molecular Formular: C7H6BF3O3
• Molecular Mass: 205.9269496
• Monoisotopic Mass: 206.03620911
• SMILES: Oc1cc(cc(c1)B(O)O)C(F)(F)F
• Canonical SMILES: Oc1cc(cc(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C7H6BF3O3/c9-7(10,11)4-1-5(8(13)14)3-6(12)2-4/h1-3,12-14H
• InChIKey: KHBHZULNSZTOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-hydroxy-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-hydroxy-5-(trifluoromethyl)phenylboronic acid
• Synonyms: 3-Borono-5-hydroxybenzotrifluoride; 3-Hydroxy-5-(trifluoromethyl)benzeneboronic acid

Database IDs

• CAS Number: 957062-66-7
• MDL Number: MFCD09878337
• PubChem SID: 162086923
• PubChem CID: 45790688

CALCULATED PROPERTIES

• Acid pKa: 8.200384
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.237338
• LogD (pH = 7.4): 2.1731606
• Log P: 2.2382
• Molar Refractivity: 38.5581 cm^3
• Polarizability: 15.504579 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-93°C

Safety Information

• Storage Warning: Irritant/Keep Cold