9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid

• ChemBase ID: 97498
• Molecular Formular: C9HClF16O2
• Molecular Mass: 480.5304912
• Monoisotopic Mass: 479.94095847
• SMILES: OC(=O)C(C(C(F)(F)C(C(C(F)(F)C(F)(F)C(F)(F)Cl)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)C(C(C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9HClF16O2/c10-9(25,26)8(23,24)7(21,22)6(19,20)5(17,18)4(15,16)3(13,14)2(11,12)1(27)28/h(H,27,28)
• InChIKey: QDGYPYFSHOUVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid
• IUPAC Traditional name: 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid
• Synonyms: 9-Chloroperfluorononanoic acid

Database IDs

• CAS Number: 865-79-2
• MDL Number: MFCD00155671
• PubChem SID: 162084105
• PubChem CID: 2782473

CALCULATED PROPERTIES

• Acid pKa: -6.5190153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.490701
• LogD (pH = 7.4): 2.490701
• Log P: 6.0201683
• Molar Refractivity: 51.1647 cm^3
• Polarizability: 20.395649 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 80-81.5°C
• Boiling Point: 130°C/30mm

Safety Information

• Storage Warning: Corrosive