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

• ChemBase ID: 7714
• Molecular Formular: C5H3F8I
• Molecular Mass: 341.9690156
• Monoisotopic Mass: 341.91517386
• SMILES: C(C(C(C(CI)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: ICC(C(C(C(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5H3F8I/c6-2(7)4(10,11)5(12,13)3(8,9)1-14/h2H,1H2
• InChIKey: YMGYSVVJRMSEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,4-octafluoro-5-iodopentane
• IUPAC Traditional name: 1,1,2,2,3,3,4,4-octafluoro-5-iodopentane
• Synonyms: 1,1,2,2,3,3,4,4-Octafluoro-5-iodopentane; 1H,1H,5H-Octafluoro-1-iodopentane; 1H,1H,5H-1-Iodooctafluoropentane; 1H,1H,5H-Octafluoropentyl iodide 98%; 1,1,2,2,3,3,4,4-八氟-5-碘戊烷

Database IDs

• CAS Number: 678-74-0
• MDL Number: MFCD00039406
• PubChem SID: 160971021; 24870942
• PubChem CID: 2775883

CALCULATED PROPERTIES

• Acid pKa: 19.790722
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6354427
• LogD (pH = 7.4): 3.6354427
• Log P: 3.6354427
• Molar Refractivity: 38.3733 cm^3
• Polarizability: 15.356345 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 136-137°C; 81-82 °C/120 mmHg(lit.)
• Flash Point: none°C
• Density: 2.009; 2.037; 2.061 g/mL at 25 °C(lit.)
• Refractive Index: 1.384; n20/D 1.38(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: ICH2(CF2)3CHF2

DETAILS

Sigma Aldrich - 473898

Packaging
2 g in glass bottle
500 mg in glass bottle