sodium pentadecafluorooctanoate

• ChemBase ID: 99092
• Molecular Formular: C8F15NaO2
• Molecular Mass: 436.050218
• Monoisotopic Mass: 435.95564682
• SMILES: [Na+].[O-]C(=O)C(F)(C(C(C(F)(C(F)(F)C(F)(F)C(F)(F)F)F)(F)F)(F)F)F
• 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.[Na+]
• InChI: InChI=1S/C8HF15O2.Na/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: LWHQXUODFPPQTL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium pentadecafluorooctanoate
• IUPAC Traditional name: sodium pentadecafluorooctanoate; potassium pentadecafluorooctanoate
• Synonyms: Sodium perfluorooctanoate 97%; SODIUM PERFLUOROOCTANOATE; SODIUM PENTADECAFLUORO OCTANOATE; Perfluorooctanoic acid sodium salt; Sodium perfluorooctanoate; 全氟辛酸钠

Database IDs

• CAS Number: 335-95-5
• EC Number: 206-404-5
• MDL Number: MFCD00040394
• PubChem SID: 162085389
• PubChem CID: 23667657

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: 277-280(dec.)°C; ca 275°C dec.

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 是

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05225978

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05218042

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC6550

Predominantly n-isomer but contains other perfluorinated isomers