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2,3,4,4',5,6-Hexachlorodiphenyl ether

PubChem CID
14935808
Structure
2,3,4,4',5,6-Hexachlorodiphenyl ether_small.png
2,3,4,4',5,6-Hexachlorodiphenyl ether_3D_Structure.png
Molecular Formula
Synonyms
  • 2,3,4,4',5,6-Hexachlorodiphenyl ether
  • 63646-56-0
  • UNII-GU52033872
  • GU52033872
  • PCDE 166
Molecular Weight
376.9 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-02-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2,3,4,4',5,6-Hexachlorodiphenyl ether.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,2,3,4,5-pentachloro-6-(4-chlorophenoxy)benzene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C12H4Cl6O/c13-5-1-3-6(4-2-5)19-12-10(17)8(15)7(14)9(16)11(12)18/h1-4H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

MXDRLBNLTLOWGV-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC(=CC=C1OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C12H4Cl6O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

63646-56-0

2.3.2 UNII

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
376.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
7.2
Reference
Computed by XLogP3 3.0 (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
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
375.836381 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
373.839331 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
9.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
280
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
0
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 SpringerMaterials Properties

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

1 of 2
Source of Sample
U. Edlund, A. Norstroem Org. Magn. Resonance 9, 196(1977)
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Instrument Name
Jeol PFT-60
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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6 Chemical Vendors

7 Classification

7.1 ChemIDplus

7.2 EPA DSSTox Classification

8 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    2,3,4,4',5,6-Hexachlorodiphenyl ether
    https://comptox.epa.gov/dashboard/DTXSID50213022
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. SpectraBase
    p-CHLOROPHENYL PENTACHLOROPHENYL ETHER
    https://spectrabase.com/spectrum/4WO88I8k7KK
    2,3,4,5,6,4'-Hexachloro-diphenylether
    https://spectrabase.com/spectrum/EAW3mzep5m7
  6. SpringerMaterials
  7. Wikidata
    2,3,4,4',5,6-hexachlorodiphenyl ether
    https://www.wikidata.org/wiki/Q27279289
  8. PubChem
CONTENTS