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16253-47-7 | Acetic acid, [(α,4-dichloro-o-tolyl)oxy]-, ethyl ester, compd. with hexamethylenetetramine (1:1) (8CI)
CAS No: 16253-47-7 Catalog No: AG001T86 MDL No:
Product Description
Catalog Number:
AG001T86
Chemical Name:
Acetic acid, [(α,4-dichloro-o-tolyl)oxy]-, ethyl ester, compd. with hexamethylenetetramine (1:1) (8CI)
CAS Number:
16253-47-7
Molecular Formula:
C17H24Cl2N4O3
Molecular Weight:
403.3035
IUPAC Name:
ethyl 2-[4-chloro-2-(chloromethyl)phenoxy]acetate;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
InChI:
InChI=1S/C11H12Cl2O3.C6H12N4/c1-2-15-11(14)7-16-10-4-3-9(13)5-8(10)6-12;1-7-2-9-4-8(1)5-10(3-7)6-9/h3-5H,2,6-7H2,1H3;1-6H2
InChI Key:
CGKYPTZKFJQZBU-UHFFFAOYSA-N
SMILES:
C1N2CN3CN1CN(C2)C3.CCC(C(=O)O)Oc1ccc(cc1CCl)Cl
Properties
Complexity:
308
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.123g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
403.304g/mol
Monoisotopic Mass:
402.123g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
48.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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