2, 6- Dichloro- α- (4- chlorophenyl) - 4- nitrobenzeneacetonitrile - CAS 103317-59-5

Catalog:	BB062823
Product Name:	2, 6- Dichloro- α- (4- chlorophenyl) - 4- nitrobenzeneacetonitrile
CAS:	103317-59-5
Synonyms:	2,6-dichloro-alpha-(4-chlorophenyl)-4-nitrobenzeneacetonitrile; 2-(4-chlorophenyl)-2-(2,6-dichloro-4-nitrophenyl)acetonitrile

Technical Data

IUPAC Name:	2-(4-chlorophenyl)-2-(2,6-dichloro-4-nitrophenyl)acetonitrile
Description:	2,6-Dichloro-α-(4-chlorophenyl)-4-nitrobenzeneacetonitrile is used in the synthesis of anticoccidial triazine compounds.
Molecular Weight:	341.58
Molecular Formula:	C14H7Cl3N2O2
Canonical SMILES:	C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl)Cl
InChI:	InChI=1S/C14H7Cl3N2O2/c15-9-3-1-8(2-4-9)11(7-18)14-12(16)5-10(19(20)21)6-13(14)17/h1-6,11H
InChI Key:	NATNDCQGSFJGBK-UHFFFAOYSA-N
Melting Point:	106 - 112°C
Solubility:	Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Appearance:	Brown Solid
Storage:	Refrigerator
References:	McFarland, J.W., et al. J. Med. Chem. 34, 1908 (1991).

Complexity:	414
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	339.957311
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	339.957311
Rotatable Bond Count:	2
Topological Polar Surface Area:	69.6Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	5