2-(Chloroacetyl)isoindoline - CAS 41910-53-6

Catalog:	BB070182
Product Name:	2-(Chloroacetyl)isoindoline
CAS:	41910-53-6
Synonyms:	2-Chloro-1-(1,3-dihydro-2H-isoindol-2-yl)ethanone; 2-(Chloroacetyl)-2,3-dihydro-1H-isoindole

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	2-chloro-1-(1,3-dihydroisoindol-2-yl)ethanone
Description:	2-(Chloroacetyl)isoindoline was used in the reaction with potassium thiocyanate to synthesize N- (α- Thiocyanatoacetyl) indolines, which is useful as agricultural fungicides.
Molecular Weight:	195.65
Molecular Formula:	C10H10ClNO
Canonical SMILES:	C1C2=CC=CC=C2CN1C(=O)CCl
InChI:	InChI=1S/C10H10ClNO/c11-5-10(13)12-6-8-3-1-2-4-9(8)7-12/h1-4H,5-7H2
InChI Key:	UGCFUIGORPBLAH-UHFFFAOYSA-N
References:	Richter, S. U.S. (1975), US 3929830 A 19751230..

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	193
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.0450916
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	195.0450916
Rotatable Bond Count:	1
Topological Polar Surface Area:	20.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4