Perfluorooctyl iodide
Basic information
- CAS
507-63-1- Standard SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I- InChIKey
KWXGJTSJUKTDQU-UHFFFAOYSA-N- Molecular formula
- C8F17I
- Average molar mass
- 545.96 g/mol
- Monoisotopic mass
- 545.87733
Names & identifiers
- Preferred name
- Perfluorooctyl iodide
- IUPAC
- 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane
- English name
- Perfluorooctyl iodide
- Molecular formula
- C8F17I
- Molecular weight
- 545.96
Names & synonyms
Perfluorooctyl iodide507-63-1Heptadecafluoro-1-iodooctane1-Iodoperfluorooctane1-IodoheptadecafluorooctanePerfluoro-1-iodooctaneOctane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodo-DTXSID0060147072985Y799RefChem:171673DTXCID6040901208-079-5
Show more names
TI-8C1014NH7uorooctyLPerfluorooctyl iodinePerfluorooctyliodide98%
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-8-iodooctaneHeptadecafluoro-n-octyl IodidePerfluoro-n-octyl IodideC8F17IHeptadecafluorooctyl iodideMFCD00001064OCTANE, HEPTADECAFLUORO-1-IODO-BRN 1717141
Database identifiers
- CAS
507-63-1- PubChem CID
- 10491
- DTXSID
DTXSID0060147- UNII
- 072985Y799
- EC Number
- 208-079-5
- Nikkaji
- J97.538I
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 527
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Aliphatics, Saturated
PFAS
PFAS -> Other/unspecified
PFAS -> Other/unspecified
PFAS -> Other/unspecified
PFAS -> PFalkyliodides (PFAI)
PFAS -> OECD Category
Endocrine DisruptorsPotential endocrine disrupting compound
Physical Description
Liquid
Clear light pink solid or liquid; mp = 25 deg C; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- 25 °C · 25 °C
- Boiling point
- 160 · 160-161 °C(lit.)
- Density
- 2.067 g/mL · 2.067 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.329(lit.)
- Flash point
- 160 · 160-161°C
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 10.8% (7 of 65) of reports.
Warning
H315 (78.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 65 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Hazard information
Regulatory Information
Octane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodo- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
S - indicates a substance that is identified in a final Significant New Use Rule.
Substance: Heptadecafluoro-1-iodooctane
Hazards SummaryIntravenous LD50 (mouse) = 7,500 mg/kg; [RTECS] An irritant; [Acros Organics MSDS] See Perfluoromethylcyclohexane.
Hazard Classes and Categories
Skin Irrit. 2 (78.5%)
Hazardous to the aquatic environment (Long-term) - Category 4
Safety data
- F
- 8
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Substances used to allow enhanced visualization of tissues.
Drugs used to potentiate the effectiveness of radiation therapy in destroying unwanted cells.
Agents that increase energy expenditure and weight loss by neural and metabolic regulation.
Uses & manufacturing
U.S. Production2023: 250,000 - <550,000 lb
Industry UsesIntermediate
Use Classification
PFAS (per- and polyfluoroalkyl substances) -> OECD Category
PFAS -> PFalkyliodides (PFAI)
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Octane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodo-: ACTIVE
Applications
UsesPerfluorooctyl Iodide is a perfluoroalkyl iodide used in organocatalysis via substrate activation by halogen bonding. Perfluorooctyl Iodide is a potential candidate substitute for banned Halon fire extinguishers.
UsesHeptadecafluoro-1-iodooctane has been used as monodentate donor to investigate anion receptor complexes of mono-, bi- and tridentate donors with a variety of anions in the gas phase using both experimental and theoretical approaches.
Upstream & downstream products
Downstream products
Related reactions
23 records
Compound notes
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