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

• ChemBase ID: 7831
• Molecular Formular: C9H2F16O2
• Molecular Mass: 446.0854312
• Monoisotopic Mass: 445.97993082
• SMILES: C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C9H2F16O2/c10-1(11)3(12,13)5(16,17)7(20,21)9(24,25)8(22,23)6(18,19)4(14,15)2(26)27/h1H,(H,26,27)
• InChIKey: RARQGXBOCXOJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid
• IUPAC Traditional name: hexadecafluorononanoic acid
• Synonyms: 9H-Hexadecafluorononanoic acid; 9H-Perfluorononanoic acid 97%

Database IDs

• CAS Number: 76-21-1
• MDL Number: MFCD00054701
• PubChem SID: 160971138
• PubChem CID: 6434

CALCULATED PROPERTIES

• Acid pKa: -5.204474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7952539
• LogD (pH = 7.4): 1.7952539
• Log P: 5.3247213
• Molar Refractivity: 45.4402 cm^3
• Polarizability: 18.446722 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 67°C
• Boiling Point: 123°C/20mm
• Flash Point: none°C

Safety Information

• Storage Warning: Corrosive; TOXIC
• TSCA Listed: false

Product Information

• Purity: 97%