3-(2-Chloroethynyl)-2,2-dimethylcyclopropanecarboxylic Acid - CAS 63406-22-4

Catalog:	BB069268
Product Name:	3-(2-Chloroethynyl)-2,2-dimethylcyclopropanecarboxylic Acid
CAS:	63406-22-4
Synonyms:	2,2-Dimethyl-3-chloroethynylcyclopropanecarboxylic Acid

Technical Data

IUPAC Name:	3-(2-chloroethynyl)-2,2-dimethylcyclopropane-1-carboxylic acid
Description:	3-(2-Chloroethynyl)-2,2-dimethylcyclopropanecarboxylic Acid is a useful intermediate for the preparation of pesticidal and insecticidal formulations.
Molecular Weight:	172.61
Molecular Formula:	C8H9ClO2
Canonical SMILES:	CC1(C(C1C(=O)O)C#CCl)C
InChI:	InChI=1S/C8H9ClO2/c1-8(2)5(3-4-9)6(8)7(10)11/h5-6H,1-2H3,(H,10,11)
InChI Key:	BWLHXMCCPUJBSW-UHFFFAOYSA-N
Melting Point:	71-75°C
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	Off-White to Pale Yellow Solid
Storage:	Amber Vial, Refrigerator
References:	Farooq, S., et al. From Ger. Offen. (1980), DE 2925570 A1 19800117; Nishida, N., et al. From Jpn. Kokai Tokkyo Koho (2002), JP 2002069039 A 20020308.

Complexity:	256
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.0291072
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	172.0291072
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1