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125775-50-0 | Benzoic acid, 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-
CAS No: 125775-50-0 Catalog No: AG000OPX MDL No:
Product Description
Catalog Number:
AG000OPX
Chemical Name:
Benzoic acid, 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-
CAS Number:
125775-50-0
Molecular Formula:
C12H5Cl6N3O2
Molecular Weight:
435.9050
IUPAC Name:
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoic acid
InChI:
InChI=1S/C12H5Cl6N3O2/c13-11(14,15)9-19-7(20-10(21-9)12(16,17)18)5-1-3-6(4-2-5)8(22)23/h1-4H,(H,22,23)
InChI Key:
HBPZXFSJKOURLY-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
Properties
Complexity:
412
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
434.848g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
435.891g/mol
Monoisotopic Mass:
432.851g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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