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113689-42-2 | Hexanoic acid, 6-chloro-6-oxo-, 2,3,4,5,6-pentachlorophenyl ester
CAS No: 113689-42-2 Catalog No: AG0009BF MDL No:
Product Description
Catalog Number:
AG0009BF
Chemical Name:
Hexanoic acid, 6-chloro-6-oxo-, 2,3,4,5,6-pentachlorophenyl ester
CAS Number:
113689-42-2
Molecular Formula:
C12H8Cl6O3
Molecular Weight:
412.9081
IUPAC Name:
(2,3,4,5,6-pentachlorophenyl) 6-chloro-6-oxohexanoate
InChI:
InChI=1S/C12H8Cl6O3/c13-5(19)3-1-2-4-6(20)21-12-10(17)8(15)7(14)9(16)11(12)18/h1-4H2
InChI Key:
LFIGFCFOTAFCAR-UHFFFAOYSA-N
SMILES:
ClC(=O)CCCCC(=O)Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
Properties
Complexity:
364
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
411.858g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
412.893g/mol
Monoisotopic Mass:
409.86g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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