1,1,1,2,2,3,3,4,4-nonafluoro-4-iodobutane

• ChemBase ID: 7828
• Molecular Formular: C4F9I
• Molecular Mass: 345.9328988
• Monoisotopic Mass: 345.89010198
• SMILES: IC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(I)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C4F9I/c5-1(6,3(9,10)11)2(7,8)4(12,13)14
• InChIKey: PGRFXXCKHGIFSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4-nonafluoro-4-iodobutane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4-nonafluoro-4-iodobutane
• Synonyms: 1-Iodononafluorobutane; Perfluoro-n-butyl iodide; Perfluorobutyl iodide; 1-Iodoperfluorobutane; 1,1,1,2,2,3,3,4,4-Nonafluoro-4-iodobutane; Perfluorobutyl iodide 98%; Perfluorobutyl iodide; Nonafluoro-1-iodobutane; 1-碘九氟丁烷; 1-碘全氟丁烷; 全氟碘代丁烷; 九氟-4-碘代丁烷

Database IDs

• CAS Number: 423-39-2
• EC Number: 207-025-8
• MDL Number: MFCD00001062
• Beilstein Number: 1777546
• PubChem SID: 24859103; 160971135
• PubChem CID: 67917

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9026
• LogD (pH = 7.4): 3.9026
• Log P: 3.9026
• Molar Refractivity: 35.1799 cm^3
• Polarizability: 13.96537 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -89°C to -87°C
• Boiling Point: 64-66°C; 65°C/700mm; 67°C
• Flash Point: none°C
• Density: 2.01; 2.01 g/mL at 25 °C(lit.); 2.010
• Refractive Index: 1.3285; 1.3290; n20/D 1.3285(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold; Light Sensitive
• RTECS: EK5360000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: UN3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/37/38; 36/37/38-51/53
• Safety Statements: 26; 26-37-61
• TSCA Listed: true; 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H411-H401
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%
• Linear Formula: CF3(CF2)3I

DETAILS

Sigma Aldrich - 317845

Packaging
25, 100 g in glass bottle