1,1,1,2,2,3,3,4,4-nonafluoro-7-iodoheptane

• ChemBase ID: 142030
• Molecular Formular: C7H6F9I
• Molecular Mass: 388.0126388
• Monoisotopic Mass: 387.93705217
• SMILES: C(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CI
• Canonical SMILES: ICCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H6F9I/c8-4(9,2-1-3-17)5(10,11)6(12,13)7(14,15)16/h1-3H2
• InChIKey: BPQUIZZKLVTZOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4-nonafluoro-7-iodoheptane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4-nonafluoro-7-iodoheptane
• Synonyms: 1,1,1,2,2,3,3,4,4-Nonafluoro-7-iodoheptane; 1H,1H,2H,2H,3H,3H-Perfluoroheptyl iodide; 3-(Perfluorobutyl)propyl iodide; 4,4,5,5,6,6,7,7,7-Nonafluoroheptyl iodide; 1,1,1,2,2,3,3,4,4-九氟-7-碘庚烷; 1H,1H,2H,2H,3H,3H-全氟庚基碘化物; 3-(全氟丁基)丙基碘化物; 4,4,5,5,6,6,7,7,7-九氟庚基碘化物

Database IDs

• CAS Number: 183547-74-2
• MDL Number: MFCD03788314
• PubChem SID: 162236261; 24877694
• PubChem CID: 12016774

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8574333
• LogD (pH = 7.4): 4.8574333
• Log P: 4.8574333
• Molar Refractivity: 48.619 cm^3
• Polarizability: 18.753248 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 168.8 °F; 76 °C
• Density: 1.828 g/mL at 25 °C
• Refractive Index: n20/D 1.381

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C7H6F9I

DETAILS

Sigma Aldrich - 52961

Packaging
1, 5 g in glass bottle
Legal Information
Product of Fluorous Technologies, Inc. Use of this compound may be protected by U.S. patents 6,156,896; 5,859,247; 5,777,121 and 6,673,539.