1,1,1,2,2-pentafluoro-4-iodobutane

• ChemBase ID: 7010
• Molecular Formular: C4H4F5I
• Molecular Mass: 273.971046
• Monoisotopic Mass: 273.92778923
• SMILES: C(I)CC(F)(F)C(F)(F)F
• Canonical SMILES: ICCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C4H4F5I/c5-3(6,1-2-10)4(7,8)9/h1-2H2
• InChIKey: PPXVPFPTMXFUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2-pentafluoro-4-iodobutane
• IUPAC Traditional name: 1,1,1,2,2-pentafluoro-4-iodobutane
• Synonyms: 1,1,1,2,2-Pentafluoro-4-iodobutane; 1H,1H,2H,2H-Perfluorobutyl iodide; 1,1,1,2,2-Pentafluoro-4-iodobutane; 1-Iodo-3,3,4,4,4-pentafluorobutane; 4-Iodo-1,1,1,2,2-pentafluorobutane; 1H,1H,2H,2H-全氟碘代丁烷; 1,1,1,2,2-五氟-4-碘丁烷

Database IDs

• CAS Number: 40723-80-6
• EC Number: 255-055-5
• MDL Number: MFCD00155910
• PubChem SID: 24844944; 160970317; 24873362
• PubChem CID: 110092

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3778298
• LogD (pH = 7.4): 3.3778298
• Log P: 3.3778298
• Molar Refractivity: 34.1144 cm^3
• Polarizability: 13.346335 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C; 100-101 °C(lit.)
• Density: 1.936 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.391

Safety Information

• Storage Warning: TOXIC; Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36
• Safety Statements: 26-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥99.0% (GC); 95+%; 97%
• Empirical Formula (Hill Notation): C4H4F5I