4-Chloro-3,5-dimethylpicolinic Acid - CAS 447461-22-5

Catalog:	BB070081
Product Name:	4-Chloro-3,5-dimethylpicolinic Acid
CAS:	447461-22-5
Synonyms:	4-Chloro-3,5-dimethyl-2-pyridinecarboxylic Acid

Technical Data

IUPAC Name:	4-chloro-3,5-dimethylpyridine-2-carboxylic acid
Description:	4-Chloro-3,5-dimethylpicolinic Acid 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:	185.61
Molecular Formula:	C8H8ClNO2
Canonical SMILES:	CC1=CN=C(C(=C1Cl)C)C(=O)O
InChI:	InChI=1S/C8H8ClNO2/c1-4-3-10-7(8(11)12)5(2)6(4)9/h3H,1-2H3,(H,11,12)
InChI Key:	CKGRDASRXROABV-UHFFFAOYSA-N
Melting Point:	160-162°C
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	Pale Beige Solid
Storage:	-20°C Freezer
References:	Egyed, J. et al. Bull. Soc. Chim. Fra., 11, 3014 (1973); Li, Y. et al. Wuli HUa. Xueb., 14, 1048 (1998).

Complexity:	186
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	185.0243562
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	185.0243562
Rotatable Bond Count:	1
Topological Polar Surface Area:	50.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1