4,4,5,5,6,6,6-Heptafluoro-2-iodohex-2-en-1-ol

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Basic information

CAS: 1422-42-0
Standard SMILES: OCC(I)=CC(F)(F)C(F)(F)C(F)(F)F
InChIKey: AAIXLNBYXIVUKR-UHFFFAOYSA-N
Molecular formula: C6H4F7IO
Average molar mass: 351.99 g/mol
Monoisotopic mass: 351.91951

Names & identifiers

Preferred name: 4,4,5,5,6,6,6-Heptafluoro-2-iodohex-2-en-1-ol
IUPAC: 4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-en-1-ol
English name: 4,4,5,5,6,6,6-Heptafluoro-2-iodohex-2-en-1-ol
Molecular formula: C6H4F7IO
Molecular weight: 351.99

Names & synonyms

4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-en-1-ol92835-82-04,4,5,5,6,6,6-heptafluoro-2-iodo-2-hexen-1-ol4,4,5,5,6,6,6-Heptafluoro-2-iodo-2-hexene-1-ol2-Hexen-1-ol, 4,4,5,5,6,6,6-heptafluoro-2-iodo-SCHEMBL3772084DTXSID201254284NS00109142

Database identifiers

CAS: 1422-42-0
PubChem CID: 614586
DTXSID: DTXSID201254284

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 257

Experimental & physicochemical properties

PFAS · 2 items

PFAS -> OECD Category

PFAS -> Other/unspecified

Physicochemical properties

Boiling point: 65.5 °C · 65.5 °C(Press: 3.4 Torr)
Density: 2.014 g/cm3 · 2.014 g/cm3
pka: 12.12 · 12.12±0.10(Predicted)

Chemistry & industry

Uses & manufacturing

Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category

Related reactions

1 records

New reaction record

HRID 2261329As reactantuspto-grants-2010_12

Compound notes

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