2,2,3,4,4,5,5,6,6,7,8,8,8-tridecafluoro-3,7-bis(trifluoromethyl)octanoic acid

• ChemBase ID: 6678
• Molecular Formular: C10HF19O2
• Molecular Mass: 514.0834008
• Monoisotopic Mass: 513.96731545
• SMILES: C(C(=O)O)(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F
• Canonical SMILES: OC(=O)C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,8(21,22)23)5(15,16)7(19,20)6(17,18)4(14,9(24,25)26)10(27,28)29/h(H,30,31)
• InChIKey: KZUSAXRVIONPJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,4,4,5,5,6,6,7,8,8,8-tridecafluoro-3,7-bis(trifluoromethyl)octanoic acid
• IUPAC Traditional name: 2,2,3,4,4,5,5,6,6,7,8,8,8-tridecafluoro-3,7-bis(trifluoromethyl)octanoic acid
• Synonyms: Perfluoro-3,7-dimethyloctanoic acid; 3,7-Bis(trifluoromethyl)-2,2,3,4,4,5,5,6,6,7,8,8,8-tridecafluorooctanoic acid

Database IDs

• CAS Number: 172155-07-6
• MDL Number: MFCD01320738
• PubChem SID: 160969985
• PubChem CID: 2776093

CALCULATED PROPERTIES

• Acid pKa: -9.195671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4613297
• LogD (pH = 7.4): 2.4613297
• Log P: 5.9907975
• Molar Refractivity: 51.5461 cm^3
• Polarizability: 20.554857 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 95°C/20mm
• Flash Point: none°C

Safety Information

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

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC1214

Liquid at room temperature