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90986-23-5

90986-23-5 | Phenol, 2,4,6-trichloro-3-(pentachlorophenoxy)-, acetate

CAS No: 90986-23-5 Catalog No: AG006G50 MDL No:

Product Description

Catalog Number:
AG006G50
Chemical Name:
Phenol, 2,4,6-trichloro-3-(pentachlorophenoxy)-, acetate
CAS Number:
90986-23-5
Molecular Formula:
C14H6Cl8O4
Molecular Weight:
521.8190
IUPAC Name:
acetic acid;2,4,6-trichloro-3-(2,3,4,5,6-pentachlorophenoxy)phenol
InChI:
InChI=1S/C12H2Cl8O2.C2H4O2/c13-2-1-3(14)11(9(20)10(2)21)22-12-7(18)5(16)4(15)6(17)8(12)19;1-2(3)4/h1,21H;1H3,(H,3,4)
InChI Key:
LZXNFYIVTUSWGF-UHFFFAOYSA-N
SMILES:
Clc1cc(Cl)c(c(c1Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)O.CC(=O)O

Properties

Complexity:
403  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
521.772g/mol
Formal Charge:
0
Heavy Atom Count:
26  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
521.798g/mol
Monoisotopic Mass:
517.777g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

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