4-Chloro-N-(4-chlorophenyl)-1,3,5-triazin-2-amine - CAS 1107654-26-1

Catalog:	BB055661
Product Name:	4-Chloro-N-(4-chlorophenyl)-1,3,5-triazin-2-amine
CAS:	1107654-26-1
Synonyms:	1,3,5-Triazin-2-amine,4-chloro-N-(4-chlorophenyl)-; 4-chloro-N-(4-chlorophenyl)-1,3,5-triazin-2-amine

Technical Data

IUPAC Name:	4-chloro-N-(4-chlorophenyl)-1,3,5-triazin-2-amine
Description:	4-Chloro-N-(4-chlorophenyl)-1,3,5-triazin-2-amine is an intermediate for the synthesis of Chlorhexidine Impurity E (C335040), whihc is the impurity E of Chlorhexidine (C335045); an antiseptic used in the treatment of fungal and bacterial infections. Disinfectant.
Molecular Weight:	241.08
Molecular Formula:	C9H6Cl2N4
Canonical SMILES:	C1=CC(=CC=C1NC2=NC(=NC=N2)Cl)Cl
InChI:	InChI=1S/C9H6Cl2N4/c10-6-1-3-7(4-2-6)14-9-13-5-12-8(11)15-9/h1-5H,(H,12,13,14,15)
InChI Key:	AVEWCFDNNDQJAC-UHFFFAOYSA-N
Solubility:	Dichloromethane (Partially); Ethyl Acetate; DMSO; Dioxane
Appearance:	Light Yellow Solid
References:	LaFleur, M. et al. Antimicrob Agents Chemother., 50, 3839 (2006); Arioli, S. et al. Int. J. Food Microbiol., 163, 1 (2013); Davies, G.E., et al. Br. J. Pharmacol., 9, 192 (1954); Foulkes, D.M., et al. J. Periodontal Res., 8, 55 (1973).

Complexity:	197
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	239.9969516
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	239.9969516
Rotatable Bond Count:	2
Topological Polar Surface Area:	50.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4