1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-iodobutane

• ChemBase ID: 98577
• Molecular Formular: C4Cl2F7I
• Molecular Mass: 378.8420924
• Monoisotopic Mass: 377.8310009
• SMILES: ClC(C(Cl)(F)F)(C(C(F)(I)F)(F)F)F
• Canonical SMILES: FC(C(C(C(Cl)(F)F)(Cl)F)(F)F)(I)F
• InChI: InChI=1S/C4Cl2F7I/c5-1(7,3(6,10)11)2(8,9)4(12,13)14
• InChIKey: YRAAQTPTEGTGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-iodobutane
• IUPAC Traditional name: 1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-iodobutane
• Synonyms: 1,2-Dichloro-1,1,2,3,3,4,4-heptafluoro-4-iodobutane; 1,2-Dichloro-4-iodoperfluorobutane

Database IDs

• CAS Number: 678-13-7
• PubChem SID: 162084981
• PubChem CID: 10926968

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4317
• LogD (pH = 7.4): 4.4317
• Log P: 4.4317
• Molar Refractivity: 44.9332 cm^3
• Polarizability: 17.596907 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant