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

• ChemBase ID: 292172
• Molecular Formular: C10H12BF3O3
• Molecular Mass: 248.0066896
• Monoisotopic Mass: 248.0831593
• SMILES: FC(c1ccc(B(O)O)c(OC(C)C)c1)(F)F
• Canonical SMILES: CC(Oc1cc(ccc1B(O)O)C(F)(F)F)C
• InChI: InChI=1S/C10H12BF3O3/c1-6(2)17-9-5-7(10(12,13)14)3-4-8(9)11(15)16/h3-6,15-16H,1-2H3
• InChIKey: IGJULKZGKYXWAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072952-21-6
• MDL Number: MFCD04972374
• PubChem SID: 180677703
• PubChem CID: 44754780

CALCULATED PROPERTIES

• Acid pKa: 8.386117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0249388
• LogD (pH = 7.4): 2.9830437
• Log P: 3.0255
• Molar Refractivity: 52.2078 cm^3
• Polarizability: 20.937155 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%