3,5-Diamino-4-chlorobenzonitrile - CAS 34207-46-0

Catalog:	BB068246
Product Name:	3,5-Diamino-4-chlorobenzonitrile
CAS:	34207-46-0
Synonyms:	2-Chloro-5-cyano-m-phenylenediamine; 3,5-Diamino-4-chlorobenzonitrile; 4-Chloro-3,5-diaminobenzonitrile; TC 566

Technical Data

IUPAC Name:	3,5-diamino-4-chlorobenzonitrile
Description:	3,5-Diamino-4-chlorobenzonitrile is used in the preparation of glycolic amide derivatives as allergy inhibitors and antiinflammatory agents
Molecular Weight:	167.6
Molecular Formula:	C7H6ClN3
Canonical SMILES:	C1=C(C=C(C(=C1N)Cl)N)C#N
InChI:	InChI=1S/C7H6ClN3/c8-7-5(10)1-4(3-9)2-6(7)11/h1-2H,10-11H2
InChI Key:	AJYCIEHSLYUBEI-UHFFFAOYSA-N
Melting Point:	>165°C (dec.)
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	Off-White to Brown Solid
Storage:	Refrigerator, under inert atmosphere
References:	Ban, M., et al. Bioorg. Med. Chem., 6, 1069 (1998); Takasugi, H. et al. J. Antibio., 36, 846 (1983); Ban, M. et al. Bioorg. Med. Chem., 6, 1069 (1998).

Complexity:	173
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	167.0250249
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	167.0250249
Rotatable Bond Count:	0
Topological Polar Surface Area:	75.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9