1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane

• ChemBase ID: 8258
• Molecular Formular: C8H2F16
• Molecular Mass: 402.0759312
• Monoisotopic Mass: 401.99010158
• SMILES: C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C8H2F16/c9-1(10)3(13,14)5(17,18)7(21,22)8(23,24)6(19,20)4(15,16)2(11)12/h1-2H
• InChIKey: JCRVQXKRULILSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane
• IUPAC Traditional name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane
• Synonyms: 1H,8H-Perfluorooctane

Database IDs

• CAS Number: 307-99-3
• MDL Number: MFCD00155850
• PubChem SID: 160971565
• PubChem CID: 2776271

CALCULATED PROPERTIES

• Acid pKa: 19.485748
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3080525
• LogD (pH = 7.4): 5.3080525
• Log P: 5.3080525
• Molar Refractivity: 39.0978 cm^3
• Polarizability: 15.895516 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 134-138°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%