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

• ChemBase ID: 99866
• Molecular Formular: C7H6BF3O4
• Molecular Mass: 221.9263496
• Monoisotopic Mass: 222.03112373
• SMILES: Oc1cc(cc(c1)OC(F)(F)F)B(O)O
• Canonical SMILES: Oc1cc(cc(c1)B(O)O)OC(F)(F)F
• InChI: InChI=1S/C7H6BF3O4/c9-7(10,11)15-6-2-4(8(13)14)1-5(12)3-6/h1-3,12-14H
• InChIKey: WYDLDYUQPJRETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-hydroxy-5-(trifluoromethoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-hydroxy-5-(trifluoromethoxy)phenylboronic acid
• Synonyms: 3-Hydroxy-5-(trifluoromethoxy)benzeneboronic acid 98%

Database IDs

• CAS Number: 957120-22-8
• MDL Number: MFCD09475898
• PubChem SID: 162086113
• PubChem CID: 44717692

CALCULATED PROPERTIES

• Acid pKa: 8.300451
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0372157
• LogD (pH = 7.4): 2.9857354
• Log P: 3.0379
• Molar Refractivity: 35.6547 cm^3
• Polarizability: 16.309465 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-81°C

Safety Information

• Storage Warning: Irritant/Keep Cold