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125989-27-7 | Benzoic acid, 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-, ethyl ester
CAS No: 125989-27-7 Catalog No: AG000QMG MDL No:
Product Description
Catalog Number:
AG000QMG
Chemical Name:
Benzoic acid, 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-, ethyl ester
CAS Number:
125989-27-7
Molecular Formula:
C14H9Cl6N3O2
Molecular Weight:
463.9582
IUPAC Name:
ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
InChI:
InChI=1S/C14H9Cl6N3O2/c1-2-25-10(24)8-5-3-7(4-6-8)9-21-11(13(15,16)17)23-12(22-9)14(18,19)20/h3-6H,2H2,1H3
InChI Key:
LWZPIZOSRVHWFX-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
Properties
Complexity:
441
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
462.88g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
463.945g/mol
Monoisotopic Mass:
460.883g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
65A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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