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877173-96-1 | 1,4-Dioxane, compd. with 1,2-dichloro-4-nitrobenzene (1:4)
CAS No: 877173-96-1 Catalog No: AG004GHB MDL No:
Product Description
Catalog Number:
AG004GHB
Chemical Name:
1,4-Dioxane, compd. with 1,2-dichloro-4-nitrobenzene (1:4)
CAS Number:
877173-96-1
Molecular Formula:
C28H20Cl8N4O10
Molecular Weight:
856.1032
IUPAC Name:
1,2-dichloro-4-nitrobenzene;1,4-dioxane
InChI:
InChI=1S/4C6H3Cl2NO2.C4H8O2/c4*7-5-2-1-4(9(10)11)3-6(5)8;1-2-6-4-3-5-1/h4*1-3H;1-4H2
InChI Key:
WPFKLRCCIOHZMD-UHFFFAOYSA-N
SMILES:
C1COCCO1.[O-][N+](=O)c1ccc(c(c1)Cl)Cl.[O-][N+](=O)c1ccc(c(c1)Cl)Cl.[O-][N+](=O)c1ccc(c(c1)Cl)Cl.[O-][N+](=O)c1ccc(c(c1)Cl)Cl
Properties
Complexity:
186
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
855.863g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
856.086g/mol
Monoisotopic Mass:
851.869g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
202A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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