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

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Basic information

CAS: 6973-37-1
Standard SMILES: Clc1cc(Cl)c(Oc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
InChIKey: UPFQVVDUHJVSON-UHFFFAOYSA-N
Molecular formula: C12H4Cl6O
Average molar mass: 376.9 g/mol
Monoisotopic mass: 373.839331

Names & identifiers

Preferred name: 2,2',4,4',6,6'-Hexachlorodiphenyl ether
IUPAC: 1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene

Names & synonyms

2,2',4,4',6,6'-Hexachlorodiphenyl ether6973-37-1PCDE 155UNII-E2FJ198804NSC-40569E2FJ198804DTXSID40220028NSC 40569RefChem:80623DTXCID401425191,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene55720-99-5

Show more names

1,1'-Oxybis(2,4,6-trichlorobenzene)2,4,6-trichlorophenyl etherSCHEMBL9320811UPFQVVDUHJVSON-UHFFFAOYSA-NNSC40569DS-008286Q27276781

Database identifiers

CAS: 6973-37-1
PubChem CID: 35761
DTXSID: DTXSID40220028
UNII: E2FJ198804

Properties

Computed structural properties

XLogP: 7.2
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 19
Formal charge: 0
Complexity: 252

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Related reactions

1 records

New reaction record

HRID 2332989As productAs reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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