N-(2-Chloroethyl)benzenesulfonamide - CAS 6453-86-7

Catalog:	BB069188
Product Name:	N-(2-Chloroethyl)benzenesulfonamide
CAS:	6453-86-7
Synonyms:	N-(2-chloroethyl)benzenesulfonamide; Benzenesulfonamide, N-(2-chloroethyl)-; (2-chloroethyl)(phenylsulfonyl)amine

Technical Data

IUPAC Name:	N-(2-chloroethyl)benzenesulfonamide
Description:	N-(2-Chloroethyl)benzenesulfonamide is an intermediate for the synthesis of Bensulide (B166000), which is an organophosphate acetylcholinesterase inhibitor used as an herbicide (1) in the protection of crops through pesticides (2). Drinking water contaminant candidate list 3 (CCL 3) compound as per United States Environmental Protection Agency (EPA), environmental, and food contaminants.
Molecular Weight:	219.69
Molecular Formula:	C8H10ClNO2S
Canonical SMILES:	C1=CC=C(C=C1)S(=O)(=O)NCCCl
InChI:	InChI=1S/C8H10ClNO2S/c9-6-7-10-13(11,12)8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChI Key:	FXJJRTVXGFTULP-UHFFFAOYSA-N
Solubility:	Chloroform; Methanol
Appearance:	White Solid
Storage:	Room Temperature

Complexity:	229
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	219.0120774
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	219.0120774
Rotatable Bond Count:	4
Topological Polar Surface Area:	54.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5