4-Chloro-3,5-dimethylpicolinonitrile - CAS 1323392-95-5

Catalog:	BB070079
Product Name:	4-Chloro-3,5-dimethylpicolinonitrile
CAS:	1323392-95-5
Synonyms:	4-Chloro-3,5-dimethyl-2-pyridinecarbonitrile

Technical Data

IUPAC Name:	4-chloro-3,5-dimethylpyridine-2-carbonitrile
Description:	4-Chloro-3,5-dimethylpicolinonitrile is a derivative of pyridine hydrochloride (P991280), a base structure present in many biologically active compounds like the vitamins niacin and pyridoxal. Pyridine is used in dehalogenation reactions and can be used as a base in condensation reactions.
Molecular Weight:	166.61
Molecular Formula:	C8H7ClN2
Canonical SMILES:	CC1=CN=C(C(=C1Cl)C)C#N
InChI:	InChI=1S/C8H7ClN2/c1-5-4-11-7(3-10)6(2)8(5)9/h4H,1-2H3
InChI Key:	KVBWJRKKNCKTRN-UHFFFAOYSA-N
References:	Egyed, J. et al. Bull. Soc. Chim. Fra., 11, 3014 (1973); Li, Y. et al. Wuli HUa. Xueb., 14, 1048 (1998).

Complexity:	184
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.0297759
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	166.0297759
Rotatable Bond Count:	0
Topological Polar Surface Area:	36.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3