azanyliumylidene pentadecafluorooctanoate

• ChemBase ID: 93458
• Molecular Formular: C8F15NO2
• Molecular Mass: 427.067148
• Monoisotopic Mass: 426.96895155
• SMILES: FC(F)(C(F)(C(C(C(=O)[O-])(F)F)(F)F)F)C(F)(F)C(C(F)(F)F)(F)F.[N+]
• Canonical SMILES: [O-]C(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[N+]
• InChI: InChI=1S/C8HF15O2.N/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);/q;+1/p-1
• InChIKey: GTQPCTPYZMBDST-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: azanyliumylidene pentadecafluorooctanoate
• IUPAC Traditional name: azanyliumylidene pentadecafluorooctanoate
• Synonyms: Perfluorooctanoic acid, ammonium salt; Ammonium perfluorooctanoate 98%; n-Perfluorooctanoic acid, ammonium salt 95%; n-Perfluorooctanoic acid, ammonium salt 31% aqueous solution

Database IDs

• CAS Number: 3825-26-1
• MDL Number: MFCD00042599
• PubChem SID: 162080143
• PubChem CID: 71299602

CALCULATED PROPERTIES

• Acid pKa: -4.198617
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5833719
• LogD (pH = 7.4): 1.5833716
• Log P: 5.112839
• Molar Refractivity: 52.499 cm^3
• Polarizability: 16.596481 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 138-142(dec.)°C
• Flash Point: none°C
• Density: 1.163

Safety Information

• Storage Warning: Irritant; Toxic/Harmful/Store under Argon

DETAILS

Apollo Scientific Ltd - PC0824

Very active fluorosurfactant with high stability. Mixture of linear and branched isomers

Apollo Scientific Ltd - PC5386

Very active fluorosurfactant with high stability