1,1,2,2,3,3,4,4-octafluoro-1-iodobutane

• ChemBase ID: 100351
• Molecular Formular: C4HF8I
• Molecular Mass: 327.9424356
• Monoisotopic Mass: 327.89952379
• SMILES: FC(F)C(F)(C(C(I)(F)F)(F)F)F
• Canonical SMILES: FC(C(C(C(I)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C4HF8I/c5-1(6)2(7,8)3(9,10)4(11,12)13/h1H
• InChIKey: YOCZVAMFHOCNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,4-octafluoro-1-iodobutane
• IUPAC Traditional name: 1,1,2,2,3,3,4,4-octafluoro-1-iodobutane
• Synonyms: 4H-Octafluoro-1-iodobutane

Database IDs

• CAS Number: 754-73-4
• MDL Number: MFCD00155895
• PubChem SID: 162086458
• PubChem CID: 2775868

CALCULATED PROPERTIES

• Acid pKa: 19.77657
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.184
• LogD (pH = 7.4): 3.184
• Log P: 3.184
• Molar Refractivity: 34.2902 cm^3
• Polarizability: 13.79645 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85°C/750mm

Safety Information

• Storage Warning: Irritant