{3-[(5-ethoxy-5-oxopentyl)oxy]-2,4,6-trifluorophenyl}boronic acid

• ChemBase ID: 291131
• Molecular Formular: C13H16BF3O5
• Molecular Mass: 320.0693496
• Monoisotopic Mass: 320.10428867
• SMILES: Fc1c(B(O)O)c(F)c(OCCCCC(=O)OCC)c(F)c1
• Canonical SMILES: CCOC(=O)CCCCOc1c(F)cc(c(c1F)B(O)O)F
• InChI: InChI=1S/C13H16BF3O5/c1-2-21-10(18)5-3-4-6-22-13-9(16)7-8(15)11(12(13)17)14(19)20/h7,19-20H,2-6H2,1H3
• InChIKey: IZPKPMGAODMUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(5-ethoxy-5-oxopentyl)oxy]-2,4,6-trifluorophenyl}boronic acid
• IUPAC Traditional name: 3-[(5-ethoxy-5-oxopentyl)oxy]-2,4,6-trifluorophenylboronic acid
• Synonyms: (3-((5-Ethoxy-5-oxopentyl)oxy)-2,4,6-trifluorophenyl)boronic acid

Database IDs

• CAS Number: 1150114-31-0
• MDL Number: MFCD11855835
• PubChem SID: 180676662
• PubChem CID: 46738964

CALCULATED PROPERTIES

• Acid pKa: 7.643362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.547806
• LogD (pH = 7.4): 2.3551598
• Log P: 2.5509
• Molar Refractivity: 67.3736 cm^3
• Polarizability: 27.224022 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%