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116189-57-2 | 1,2-Benzenedicarboxylic acid, dimethyl ester, mixt. with pentachlorophenol and 1,1'-(2,2,2-trichloroethylidene)bis[4-methoxybenzene] (9CI)
CAS No: 116189-57-2 Catalog No: AG000BVG MDL No:
Product Description
Catalog Number:
AG000BVG
Chemical Name:
1,2-Benzenedicarboxylic acid, dimethyl ester, mixt. with pentachlorophenol and 1,1'-(2,2,2-trichloroethylidene)bis[4-methoxybenzene] (9CI)
CAS Number:
116189-57-2
Molecular Formula:
C32H26Cl8O7
Molecular Weight:
806.1686
IUPAC Name:
dimethyl benzene-1,2-dicarboxylate;1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene;2,3,4,5,6-pentachlorophenol
InChI:
InChI=1S/C16H15Cl3O2.C10H10O4.C6HCl5O/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;7-1-2(8)4(10)6(12)5(11)3(1)9/h3-10,15H,1-2H3;3-6H,1-2H3;12H
InChI Key:
DLILBKGBBLFHNW-UHFFFAOYSA-N
SMILES:
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl.COC(=O)c1ccccc1C(=O)OC.COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC
Properties
Complexity:
629
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
805.913g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
806.153g/mol
Monoisotopic Mass:
801.919g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
91.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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