1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-iodopentane

• ChemBase ID: 21381
• Molecular Formular: C5F11I
• Molecular Mass: 395.9404052
• Monoisotopic Mass: 395.88690842
• SMILES: C(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: FC(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5F11I/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17
• InChIKey: KCEJJSGJNCSQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-iodopentane
• IUPAC Traditional name: pentane, undecafluoro-5-iodo-
• Synonyms: Perfluoropentyliodide; 1-Iodoperfluoropentane 97%

Database IDs

• CAS Number: 638-79-9
• MDL Number: MFCD08461629
• PubChem SID: 160984688
• PubChem CID: 69494

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7371
• LogD (pH = 7.4): 4.7371
• Log P: 4.7371
• Molar Refractivity: 39.8479 cm^3
• Polarizability: 15.879124 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -50°C
• Boiling Point: 86-88°C; 94.4°C

Safety Information

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

Product Information

• Purity: 97%