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125775-49-7 | Benzoic acid, 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-, methyl ester
CAS No: 125775-49-7 Catalog No: AG000OPY MDL No:
Product Description
Catalog Number:
AG000OPY
Chemical Name:
Benzoic acid, 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-, methyl ester
CAS Number:
125775-49-7
Molecular Formula:
C13H7Cl6N3O2
Molecular Weight:
449.9316
IUPAC Name:
methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
InChI:
InChI=1S/C13H7Cl6N3O2/c1-24-9(23)7-4-2-6(3-5-7)8-20-10(12(14,15)16)22-11(21-8)13(17,18)19/h2-5H,1H3
InChI Key:
USKYBFXFAZSNFB-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
448.864g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
449.918g/mol
Monoisotopic Mass:
446.867g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
65A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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