1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane

• ChemBase ID: 8904
• Molecular Formular: C4F8I2
• Molecular Mass: 453.8389656
• Monoisotopic Mass: 453.79617176
• SMILES: C(C(C(C(I)(F)F)(F)F)(F)F)(I)(F)F
• Canonical SMILES: FC(C(C(I)(F)F)(F)F)(C(I)(F)F)F
• InChI: InChI=1S/C4F8I2/c5-1(6,3(9,10)13)2(7,8)4(11,12)14
• InChIKey: JILAKKYYZPDQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane
• IUPAC Traditional name: 1,4-diiodo octafluorobutane
• Synonyms: 1,4-Diiodoperfluorobutane; Octafluoro-1,4-diiodobutane; 1,4-Diiodooctafluorobutane; 1,4-Diiodooctafluorobutane; 1,4-Diiodooctafluorobutane; 1,4-Diiodoperfluorobutane 98%; Octafluoro-1,4-diiodobutane; 1,4-二碘八氟丁烷

Database IDs

• CAS Number: 375-50-8
• EC Number: 206-788-4
• MDL Number: MFCD00042263
• Beilstein Number: 1777548
• PubChem SID: 24870940; 160972211
• PubChem CID: 78993

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0084
• LogD (pH = 7.4): 4.0084
• Log P: 4.0084
• Molar Refractivity: 48.1546 cm^3
• Polarizability: 19.394577 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -9 °C(lit.); -9°C
• Boiling Point: 150 °C(lit.); 85°C/100mm; 85°C/100mm
• Flash Point: none°C
• Density: 2.474 g/mL at 25 °C(lit.); 2.487
• Refractive Index: 1.4278; 1.4294; n20/D 1.429(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold; Light Sensitive; TOXIC
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 97%, stab. with copper; 98%
• Linear Formula: I(CF2)4I

DETAILS

Sigma Aldrich - 473863

Packaging
5 g in glass bottle