3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluorohexanoic acid

• ChemBase ID: 99291
• Molecular Formular: C6HCl3F8O2
• Molecular Mass: 363.4171656
• Monoisotopic Mass: 361.89143807
• SMILES: OC(=O)C(C(C(C(C(F)(F)Cl)(F)Cl)(F)F)(F)Cl)(F)F
• Canonical SMILES: OC(=O)C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F
• InChI: InChI=1S/C6HCl3F8O2/c7-3(12,2(10,11)1(18)19)5(14,15)4(8,13)6(9,16)17/h(H,18,19)
• InChIKey: ANRGSWRBGXZQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluorohexanoic acid
• IUPAC Traditional name: 3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluorohexanoic acid
• Synonyms: 3,5,6-Trichlorooctafluorohexanoic acid; 3,5,6-Trichloroperfluorohexanoic acid 97%

Database IDs

• CAS Number: 2106-54-9
• MDL Number: MFCD00236081
• PubChem SID: 162085572
• PubChem CID: 260162

CALCULATED PROPERTIES

• Acid pKa: -0.8009427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2563614
• LogD (pH = 7.4): 1.2556363
• Log P: 4.7850947
• Molar Refractivity: 46.9977 cm^3
• Polarizability: 18.323423 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-135°C/20mm
• Flash Point: none°C
• Density: 1.86
• Refractive Index: 1.3903

Safety Information

• Storage Warning: Corrosive/Irritant