[3-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 291130
• Molecular Formular: C10H10BF3O4
• Molecular Mass: 261.9902096
• Monoisotopic Mass: 262.06242386
• SMILES: FC(c1cc(C2OCCO2)cc(B(O)O)c1)(F)F
• Canonical SMILES: OB(c1cc(cc(c1)C(F)(F)F)C1OCCO1)O
• InChI: InChI=1S/C10H10BF3O4/c12-10(13,14)7-3-6(9-17-1-2-18-9)4-8(5-7)11(15)16/h3-5,9,15-16H,1-2H2
• InChIKey: QPNGCFKECJVVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)phenylboronic acid
• Synonyms: (3-(1,3-Dioxolan-2-yl)-5-(trifluoromethyl)phenyl)boronic acid

Database IDs

• CAS Number: 1072946-51-0
• MDL Number: MFCD11053824
• PubChem SID: 180676661
• PubChem CID: 46738933

CALCULATED PROPERTIES

• Acid pKa: 8.606071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2602618
• LogD (pH = 7.4): 2.2345243
• Log P: 2.2606
• Molar Refractivity: 51.9564 cm^3
• Polarizability: 21.039091 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%