7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-1-ol

• ChemBase ID: 93056
• Molecular Formular: C12H13F13O
• Molecular Mass: 420.2102616
• Monoisotopic Mass: 420.0758819
• SMILES: FC(F)(C(C(C(F)(C(CCCCCCO)(F)F)F)(F)F)(F)F)C(F)(F)F
• Canonical SMILES: OCCCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H13F13O/c13-7(14,5-3-1-2-4-6-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h26H,1-6H2
• InChIKey: PYOIUKBYPXQLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-1-ol
• IUPAC Traditional name: 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-1-ol
• Synonyms: 6-(Perfluorohexyl)hexanol

Database IDs

• CAS Number: 161981-35-7
• MDL Number: MFCD00153241
• PubChem SID: 162079754
• PubChem CID: 2776165

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.62206
• LogD (pH = 7.4): 5.62206
• Log P: 5.62206
• Molar Refractivity: 60.4748 cm^3
• Polarizability: 22.676966 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.493
• Refractive Index: 1.353

Safety Information

• Storage Warning: Flammable