3,5,7,8-tetrachloro-2,2,3,4,4,5,6,6,7,8,8-undecafluorooctanoic acid

• ChemBase ID: 99293
• Molecular Formular: C8HCl4F11O2
• Molecular Mass: 479.8867752
• Monoisotopic Mass: 477.85550041
• SMILES: OC(=O)C(C(C(C(C(C(C(F)(F)Cl)(F)Cl)(F)F)(F)Cl)(F)F)(F)Cl)(F)F
• Canonical SMILES: OC(=O)C(C(C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F
• InChI: InChI=1S/C8HCl4F11O2/c9-3(15,2(13,14)1(24)25)6(18,19)4(10,16)7(20,21)5(11,17)8(12,22)23/h(H,24,25)
• InChIKey: YSPJDMQUTGFRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7,8-tetrachloro-2,2,3,4,4,5,6,6,7,8,8-undecafluorooctanoic acid
• IUPAC Traditional name: 3,5,7,8-tetrachloro-2,2,3,4,4,5,6,6,7,8,8-undecafluorooctanoic acid
• Synonyms: 3,5,7,8-Tetrachloro-2,2,3,4,4,5,6,6,7,8,8-undecafluorooctanoic acid; Kel-F acid 8114; 3,5,7,8-Tetrachloroperfluorooctanoic acid 97%

Database IDs

• CAS Number: 2923-68-4
• MDL Number: MFCD00046513
• PubChem SID: 162085574
• PubChem CID: 165053

CALCULATED PROPERTIES

• Acid pKa: -4.220793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0903401
• LogD (pH = 7.4): 3.0903397
• Log P: 6.6198072
• Molar Refractivity: 61.2522 cm^3
• Polarizability: 23.946796 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 154-156.5°C/10mm
• Flash Point: none°C
• Density: 1.899
• Refractive Index: 1.3980

Safety Information

• Storage Warning: Corrosive/Irritant