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7714-21-8

7714-21-8 | 2,5-Cyclohexadiene-1,4-dione, 2-chloro-6-(2,4,6-trichlorophenoxy)-

CAS No: 7714-21-8 Catalog No: AG005DV2 MDL No:

Product Description

Catalog Number:
AG005DV2
Chemical Name:
2,5-Cyclohexadiene-1,4-dione, 2-chloro-6-(2,4,6-trichlorophenoxy)-
CAS Number:
7714-21-8
Molecular Formula:
C12H4Cl4O3
Molecular Weight:
337.9704
IUPAC Name:
2-chloro-6-(2,4,6-trichlorophenoxy)cyclohexa-2,5-diene-1,4-dione
InChI:
InChI=1S/C12H4Cl4O3/c13-5-1-8(15)12(9(16)2-5)19-10-4-6(17)3-7(14)11(10)18/h1-4H
InChI Key:
DAHNSSRNKGNVEQ-UHFFFAOYSA-N
SMILES:
O=C1C=C(Oc2c(Cl)cc(cc2Cl)Cl)C(=O)C(=C1)Cl

Properties

Complexity:
460  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
337.889g/mol
Formal Charge:
0
Heavy Atom Count:
19  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
337.961g/mol
Monoisotopic Mass:
335.891g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5  

Literature

Title Journal
Formation of dimer-type ketals in the reaction of 2,4,6-trichlorophenol and 2,4,6-trichloro-m-cresol with calcium hypochlorite in methanol: conversion to quinones and other compounds. The Journal of organic chemistry 20020920

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