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Hfe-71 DE

PubChem CID
71312682
Structure
Hfe-71 DE_small.png
Molecular Formula
Synonyms
  • 185045-68-5
  • PUBCHEM_71312682
  • HFE-71 DE
  • (E)-1,2-dichloroethene;2-[difluoro(methoxy)methyl]-1,1,1,2,3,3,3-heptafluoropropane;1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane
  • HFE 71 DE
Molecular Weight
597.06 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2013-05-17
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Hfe-71 DE.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-1,2-dichloroethene;2-[difluoro(methoxy)methyl]-1,1,1,2,3,3,3-heptafluoropropane;1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/2C5H3F9O.C2H2Cl2/c1-15-5(13,14)3(8,9)2(6,7)4(10,11)12;1-15-5(13,14)2(6,3(7,8)9)4(10,11)12;3-1-2-4/h2*1H3;1-2H/b;;2-1+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

HHJKFLXMNOPRIM-WXXKFALUSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

COC(C(C(F)(F)F)(C(F)(F)F)F)(F)F.COC(C(C(C(F)(F)F)(F)F)(F)F)(F)F.C(=C/Cl)\Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C12H8Cl2F18O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
597.06 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
20
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
595.9613918 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
595.9613918 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
18.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
460
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Chemical Classes

3.2.1 PFAS

PFAS -> Other/unspecified
S14 | KEMIPFAS | PFAS Highly Fluorinated Substances List from KEMI | DOI:10.5281/zenodo.2621524

5 Chemical Vendors

6 Literature

6.1 Consolidated References

7 Classification

7.1 UN GHS Classification

7.2 NORMAN Suspect List Exchange Classification

7.3 PFAS and Fluorinated Organic Compounds in PubChem

7.4 EPA Substance Registry Services Tree

8 Information Sources

CONTENTS