dodecafluorooctanedioic acid

• ChemBase ID: 9387
• Molecular Formular: C8H2F12O4
• Molecular Mass: 390.0799184
• Monoisotopic Mass: 389.97614718
• SMILES: OC(=O)C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H2F12O4/c9-3(10,1(21)22)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(23)24/h(H,21,22)(H,23,24)
• InChIKey: QYCPVKMFWNBDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecafluorooctanedioic acid
• IUPAC Traditional name: dodecafluorooctanedioic acid
• Synonyms: Dodecafluorosuberic acid; Dodecafluorosuberic acid; Perfluorosuberic acid 98%

Database IDs

• CAS Number: 678-45-5
• MDL Number: MFCD00153146
• PubChem SID: 160972694
• PubChem CID: 2733268

CALCULATED PROPERTIES

• Acid pKa: -1.5450073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1182327
• LogD (pH = 7.4): -3.118823
• Log P: 3.9401047
• Molar Refractivity: 42.4466 cm^3
• Polarizability: 17.186668 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-136°C; 139-144°C
• Boiling Point: >250°C

Safety Information

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

Product Information

• Purity: 98%