3-Chloro-1,2-benzisothiazole - CAS 7716-66-7

Name: 3-Chloro-1,2-benzisothiazole
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB070156
Product Name:	3-Chloro-1,2-benzisothiazole
CAS:	7716-66-7
Synonyms:	3-Chlorobenzo[d]isothiazole

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	3-chloro-1,2-benzothiazole
Description:	3-Chloro-1,2-benzisothiazole (cas# 7716-66-7) is a compound useful in organic synthesis.
Molecular Weight:	169.63
Molecular Formula:	C7H4ClNS
Canonical SMILES:	C1=CC=C2C(=C1)C(=NS2)Cl
InChI:	InChI=1S/C7H4ClNS/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H
InChI Key:	BCPVKLRBQLRWDQ-UHFFFAOYSA-N
Melting Point:	38-40°C
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	White Solid to Low-Melting Solid
Storage:	-20°C

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	131
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	168.975298
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	168.975298
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3