Isoindoline - CAS 496-12-8

Name: Isoindoline
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB026752
Product Name:	Isoindoline
CAS:	496-12-8
Synonyms:	1H-Isoindole, 2,3-dihydro-; 1,3-Dihydro-2H-isoindole; 1,3-Dihydroisoindole; 2-Azaindan

Technical Data

IUPAC Name:	2,3-dihydro-1H-isoindole
Description:	Isoindoline (CAS# 496-12-8) is a useful research chemical used in the preparation of guanidines by nucleophilic addition of amine N-H bonds to carbodiimides.
Molecular Weight:	119.16
Molecular Formula:	C8H9N
Canonical SMILES:	C1C2=CC=CC=C2CN1
InChI:	InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H2
InChI Key:	GWVMLCQWXVFZCN-UHFFFAOYSA-N
Boiling Point:	126-127°C at 18 Torr
Melting Point:	17°C
Purity:	≥95%
Density:	1.05 g/cm3
Appearance:	White to Off-white Crystalline Powder, Crystals or Flakes
Storage:	Store at 2-8°C
MDL:	MFCD00605324
LogP:	1.61860

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
23124463	20121101	Sulfonate pseudohalides of boron subphthalocyanine	Acta crystallographica. Section C, Crystal structure communications
22969521	20120901	N-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)-4,4''-difluoro-5'-hy-droxy-1,1':3',1''-terphenyl-4'-carboxamide	Acta crystallographica. Section E, Structure reports online
22532461	20120611	Computational design of cyclic nitroxides as efficient redox mediators for dye-sensitized solar cells	Chemistry (Weinheim an der Bergstrasse, Germany)
22719570	20120601	2-Benzyl-3-hy-droxy-3-methyl-2,3-dihydro-1H-isoindol-1-one	Acta crystallographica. Section E, Structure reports online
22500854	20120504	Rhodium-catalyzed synthesis of branched amines by direct addition of benzamides to imines	Organic letters

Complexity:	88.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	119.073499291
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	119.073499291
Rotatable Bond Count:	0
Topological Polar Surface Area:	12 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9