4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecane-1,3-dione

• ChemBase ID: 93576
• Molecular Formular: C17H7F17O2
• Molecular Mass: 566.2091344
• Monoisotopic Mass: 566.0174592
• SMILES: O=C(C(C(C(C(F)(F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C17H7F17O2/c18-10(19,9(36)6-8(35)7-4-2-1-3-5-7)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-5H,6H2
• InChIKey: BMPCOBJGKAQEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecane-1,3-dione
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecane-1,3-dione
• Synonyms: 1-Phenyl-2H,2H-perfluoroundecane-1,3-dione

Database IDs

• CAS Number: 141522-69-2
• MDL Number: MFCD04039184
• PubChem SID: 162080261
• PubChem CID: 2782586

CALCULATED PROPERTIES

• Acid pKa: 1.5792358
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.678536
• LogD (pH = 7.4): 4.606466
• Log P: 7.789575
• Molar Refractivity: 80.0422 cm^3
• Polarizability: 29.826374 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 58-60°C
• Boiling Point: 167-168°C/14mm

Safety Information

• Storage Warning: Irritant