3-Chloro-5-iodobenzonitrile - CAS 289039-30-1

Catalog:	BB020004
Product Name:	3-Chloro-5-iodobenzonitrile
CAS:	289039-30-1
Synonyms:	3-chloro-5-iodobenzonitrile; 3-chloro-5-iodobenzonitrile

Technical Data

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Computed Properties

IUPAC Name:	3-chloro-5-iodobenzonitrile
Description:	3-Chloro-5-iodobenzonitrile (CAS# 289039-30-1) is a useful research chemical.
Molecular Weight:	263.46
Molecular Formula:	C7H3ClIN
Canonical SMILES:	C1=C(C=C(C=C1Cl)I)C#N
InChI:	InChI=1S/C7H3ClIN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
InChI Key:	MOXWXOASLNWUAJ-UHFFFAOYSA-N
Boiling Point:	275.4 °C at 760 mmHg
Density:	2.01 g/cm³
LogP:	2.81628

Publication Number	Title	Priority Date
AU-2013322838-A1	New bicyclic derivatives	20120925
CA-2878442-A1	Hexahydropyrrolo(3,4-c]pyrrole derivatives and related compounds as autotaxin (atx) inhibitors and as inhibitors of the lysophosphatidic acid (lpa) production for treating e.g. renal diseases	20120925
EP-2900669-B1	Hexahydropyrrolo[3,4-c]pyrrole derivatives and related compounds as autotaxin (atx) inhibitors and as inhibitors of the lysophosphatidic acid (lpa) production for treating e.g. renal diseases	20120925
US-10669268-B2	Bicyclic derivatives	20120925
US-2017050960-A1	New bicyclic derivatives	20120925

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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

Complexity:	162
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	262.89987
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	262.89987
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9