[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 95190
• Molecular Formular: C10H12BF3O3
• Molecular Mass: 248.0066896
• Monoisotopic Mass: 248.0831593
• SMILES: O(c1c(cc(cc1)B(O)O)C(F)(F)F)C(C)C
• Canonical SMILES: CC(Oc1ccc(cc1C(F)(F)F)B(O)O)C
• InChI: InChI=1S/C10H12BF3O3/c1-6(2)17-9-4-3-7(11(15)16)5-8(9)10(12,13)14/h3-6,15-16H,1-2H3
• InChIKey: BJUWYZGRAZSRQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-isopropoxy-3-(trifluoromethyl)phenylboronic acid
• Synonyms: 5-Borono-2-isopropoxybenzotrifluoride; 5-Borono-2-[(prop-2-yl)oxy]benzotrifluoride; 4-Isopropoxy-3-(trifluoromethyl)benzeneboronic acid

Database IDs

• MDL Number: MFCD08059520
• PubChem SID: 162081840
• PubChem CID: 45933615

CALCULATED PROPERTIES

• Acid pKa: 8.787422
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0252771
• LogD (pH = 7.4): 3.0081508
• Log P: 3.0255
• Molar Refractivity: 52.2078 cm^3
• Polarizability: 20.93593 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon/Store at -20°C