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16253-49-9 | Acetic acid, [4-bromo-2-(chloromethyl)phenoxy]-, methyl ester, compd. with 1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane (1:1) (9CI)
CAS No: 16253-49-9 Catalog No: AG001T84 MDL No:
Product Description
Catalog Number:
AG001T84
Chemical Name:
Acetic acid, [4-bromo-2-(chloromethyl)phenoxy]-, methyl ester, compd. with 1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane (1:1) (9CI)
CAS Number:
16253-49-9
Molecular Formula:
C16H22BrClN4O3
Molecular Weight:
433.7279
IUPAC Name:
methyl 2-[4-bromo-2-(chloromethyl)phenoxy]acetate;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
InChI:
InChI=1S/C10H10BrClO3.C6H12N4/c1-14-10(13)6-15-9-3-2-8(11)4-7(9)5-12;1-7-2-9-4-8(1)5-10(3-7)6-9/h2-4H,5-6H2,1H3;1-6H2
InChI Key:
NLCNCHOANNPJFG-UHFFFAOYSA-N
SMILES:
C1N2CN3CN1CN(C2)C3.ClCc1cc(Br)ccc1OC(C(=O)O)C
Properties
Complexity:
298
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
432.056g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
433.731g/mol
Monoisotopic Mass:
432.056g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
48.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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