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

• ChemBase ID: 7773
• Molecular Formular: C4F9I
• Molecular Mass: 345.9328988
• Monoisotopic Mass: 345.89010198
• SMILES: FC(C(C(C(F)(F)F)(I)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(I)F)(F)F
• InChI: InChI=1S/C4F9I/c5-1(6,3(8,9)10)2(7,14)4(11,12)13
• InChIKey: FBJVLVWUMYWJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,4,4,4-nonafluoro-3-iodobutane
• IUPAC Traditional name: 1,1,1,2,2,3,4,4,4-nonafluoro-3-iodobutane
• Synonyms: 2-Iodononafluorobutane; Perfluoroisobutyl iodide; Nonafluoro-2-iodobutane; 2-Iodononafluorobutane; 3-Iodo-1,1,1,2,2,3,4,4,4-nonafluorobutane; 2-Iodoperfluorobutane 98%; 2-碘九氟丁烷

Database IDs

• CAS Number: 375-51-9
• EC Number: 000-000-0
• MDL Number: MFCD00077556
• Beilstein Number: 1777547
• PubChem SID: 160971080
• PubChem CID: 2775165

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.616242
• LogD (pH = 7.4): 4.616242
• Log P: 4.616242
• Molar Refractivity: 34.6565 cm^3
• Polarizability: 13.952553 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64-67°C; 65.5°C; 66°C
• Flash Point: none°C
• Density: 2.095
• Refractive Index: 1.3305; 1.3320

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• 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: 98%; 98%, stab. with copper