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

• ChemBase ID: 95183
• Molecular Formular: C10H12BF3O3
• Molecular Mass: 248.0066896
• Monoisotopic Mass: 248.0831593
• SMILES: B(c1c(cc(cc1)OC(C)C)C(F)(F)F)(O)O
• Canonical SMILES: CC(Oc1ccc(c(c1)C(F)(F)F)B(O)O)C
• InChI: InChI=1S/C10H12BF3O3/c1-6(2)17-7-3-4-9(11(15)16)8(5-7)10(12,13)14/h3-6,15-16H,1-2H3
• InChIKey: MQWMPOPSYRZCAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propan-2-yloxy)-2-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-isopropoxy-2-(trifluoromethyl)phenylboronic acid
• Synonyms: 4-Isopropoxy-2-(trifluoromethyl)benzeneboronic acid; 4-ISOPROPOXY-2-(TRIFLUOROMETHYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 313545-40-3
• MDL Number: MFCD04972373
• PubChem SID: 162081833
• PubChem CID: 22021842

CALCULATED PROPERTIES

• Acid pKa: 8.510287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0250783
• LogD (pH = 7.4): 2.9932222
• Log P: 3.0255
• Molar Refractivity: 52.2078 cm^3
• Polarizability: 20.936287 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%