1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane

• ChemBase ID: 98666
• Molecular Formular: C6H2F12
• Molecular Mass: 302.0609184
• Monoisotopic Mass: 301.9964887
• SMILES: FC(C(F)(C(C(C(F)F)(F)F)(F)F)F)(C(F)F)F
• Canonical SMILES: FC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C6H2F12/c7-1(8)3(11,12)5(15,16)6(17,18)4(13,14)2(9)10/h1-2H
• InChIKey: UYDBQWIWVMBDME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane
• IUPAC Traditional name: 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane
• Synonyms: 1H,6H-Perfluorohexane 97%

Database IDs

• CAS Number: 336-07-2
• MDL Number: MFCD00155777
• PubChem SID: 162085052
• PubChem CID: 208872

CALCULATED PROPERTIES

• Acid pKa: 19.485754
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9067674
• LogD (pH = 7.4): 3.9067674
• Log P: 3.9067674
• Molar Refractivity: 29.7618 cm^3
• Polarizability: 12.05993 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93°C

Safety Information

• Storage Warning: Irritant