CAS 355-43-1 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-6-iodohexane (HCID 67733)

Names & identifiers

Preferred name: 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-6-iodohexane
IUPAC: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-iodohexane
English name: Perfluoro-1-iodohexane
Molecular formula: C6F13I
Molecular weight: 445.95

Names & synonyms

Perfluorohexyl iodide1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-6-iodohexaneHexane, 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-iodo-RefChem:409343355-43-1perfluoro-1-iodohexane1-IodoperfluorohexaneTridecafluorohexyl iodidePerfluoro-n-hexyl iodideC6F13I1-IodotridecafluorohexaneTridecafluoro-1-iodohexane

Show more names

Perfluorohexyl iodineTI-6C1014NH5uorohexyLTridecafL

MFCD00001063A2A17JUG4RDTXSID7047566UNII-A2A17JUG4REINECS 206-586-6PERFLUOROIODOHEXANEtridecafluoro-1-iodo-hexanetridecafluoro-n-hexyl iodide

Database identifiers

CAS: 355-43-1
PubChem CID: 67733
DTXSID: DTXSID7047566
UNII: A2A17JUG4R
EC Number: 206-586-6
Nikkaji: J97.536B

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 13
Rotatable bonds: 4
Heavy atoms: 20
Formal charge: 0
Complexity: 366

Experimental & physicochemical properties

PFAS · 6 items

PFAS -> OECD Category

PFAS -> Other/unspecified

PFAS -> PFalkyliodides (PFAI)

PFAS -> Intentionally added food contact chemicals

PFAS -> Other/unspecified

SpringerMaterials PropertiesOptical coefficient

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionLiquid

Physicochemical properties

Melting point: -45 °C · -45 °C
Boiling point: 117 °C · 117 °C(lit.)
Density: 2.063 g/mL · 2.063 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.329(lit.)
Flash point: 117 °C · 117°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Oil
color: Pale Pink
Specific Gravity: 2.063 · 2.063
Water Solubility: insoluble
Sensitive: Light Sensitive
BRN: 1802118 · 1802118
Henry's Law Constant: 4.6 · 4.6×10-4 mol/(m3Pa) at 25℃, Abusallout et al. (2022)
Stability: Stable.
InChI: 1S/C6F13I/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20
InChIKey: BULLJMKUVKYZDJ-UHFFFAOYSA-N
SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
CAS DataBase Reference: 355 · 355-43-1(CAS DataBase Reference)
FDA UNII: 2 A17JUG4R · A2A17JUG4R
NIST Chemistry Reference: Perfluorohexyl iodide(355-43-1)
EPA Substance Registry System: 1 · Hexane, 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-iodo- (355-43-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 23 · 23-24/25-37/39-26-37
RIDADR: 2810 · 2810
WGK Germany: 3 · 3
F: 8 · 8
Hazard Note: Irritant
TSCA: TSCA listed
HazardClass: 6.1 · 6.1(b)
PackingGroup: III
HS Code: 29034700 · 29034700
Storage Class: 10 · 10 - Combustible liquids
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 3.3% (1 of 30) of reports.

Warning

H315 (46.7%): 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, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 30 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Hexane, 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-iodo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexane, 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-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)

Status: Active Update: 23-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24058

Hexane, 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-iodo-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (46.7%)

Safety data

F: 8
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
tsca: TSCA listed
ridadr: 2810
hs_code: 29034700
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 23-24/25-37/39-26-37
hazard_class: 6.1(b)
Storage Class: 10 - Combustible liquids
packing_group: III
Hazard statements: H315-H319-H335
REACH Registrations: Inactive
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 550,000 - <1,000,000 lb

Industry UsesIntermediate

Use Classification · 2 items

PFAS (per- and polyfluoroalkyl substances) -> OECD Category

PFAS -> PFalkyliodides (PFAI)

General Manufacturing Information · 2 items

All Other Basic Organic Chemical Manufacturing

Hexane, 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-iodo-: ACTIVE

Applications · 2 items

UsesPerfluorohexyl Iodide is an important intermediate in the synthesis of organic fluorides products. It also exhibits estrogenic activity in vitro. Perfluorohexyl Iodide is used in the screening assay for binding affinities of perfluoroalkyl iodide for estrogen receptor alpha and beta isoforms.

General DescriptionPerfluorohexyl iodide forms 1:1 complexes with a variety of hydrogen-bond acceptors. It has been grafted onto the isocitronellene/propene copolymer by radical reaction yielding a poly(α-olefin) with fluorinated side chains. The radical addition of perfluorohexyl iodide to vinyl acetate, using azo-bis( isobutyronitrile) (AIBN) as an initiator, has been investigated.