octafluorohexanedioic acid

• ChemBase ID: 8852
• Molecular Formular: C6H2F8O4
• Molecular Mass: 290.0649056
• Monoisotopic Mass: 289.9825343
• SMILES: OC(=O)C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H2F8O4/c7-3(8,1(15)16)5(11,12)6(13,14)4(9,10)2(17)18/h(H,15,16)(H,17,18)
• InChIKey: AXRSOGFYDSXLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octafluorohexanedioic acid
• IUPAC Traditional name: perfluoroadipic acid
• Synonyms: Octafluoroadipic acid; Octafluoroadipic acid 97%

Database IDs

• CAS Number: 336-08-3
• MDL Number: MFCD00066405
• PubChem SID: 160972159
• PubChem CID: 67640

CALCULATED PROPERTIES

• Acid pKa: 0.77580315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.398756
• LogD (pH = 7.4): -4.5184608
• Log P: 2.5388193
• Molar Refractivity: 33.1106 cm^3
• Polarizability: 13.371208 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• RTECS: MO1925000
• TSCA Listed: true

Product Information

• Purity: 98%