4-Chloro-1H-indole-3-carbonitrile - CAS 889942-73-8

Catalog:	BB039303
Product Name:	4-Chloro-1H-indole-3-carbonitrile
CAS:	889942-73-8
Synonyms:	4-chloro-1H-indole-3-carbonitrile; 4-chloro-1H-indole-3-carbonitrile

Technical Data

Patents

Computed Properties

IUPAC Name:	4-chloro-1H-indole-3-carbonitrile
Description:	4-Chloro-1H-indole-3-carbonitrile (CAS# 889942-73-8 ) is a useful research chemical.
Molecular Weight:	176.60
Molecular Formula:	C9H5ClN2
Canonical SMILES:	C1=CC2=C(C(=C1)Cl)C(=CN2)C#N
InChI:	InChI=1S/C9H5ClN2/c10-7-2-1-3-8-9(7)6(4-11)5-12-8/h1-3,5,12H
InChI Key:	GETNWFHVVSHRPS-UHFFFAOYSA-N
Boiling Point:	383.825 °C at 760 mmHg
Density:	1.411 g/cm³
LogP:	2.69298

Publication Number	Title	Priority Date
US-2010056521-A1	(aza)indole derivative and use thereof for medical purposes	20070411
US-2011230454-A1	(aza)indole derivative and use thereof for medical purposes	20070411
US-2013252955-A1	(aza)indole derivative and use thereof for medical purposes	20070411
US-2014179932-A1	(aza)indole derivative and use thereof for medical purposes	20070411
US-8003647-B2	(Aza)indole derivative and use thereof for medical purposes	20070411

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Related Functional Groups

Indoles

[1884330-89-5]
1-Methyl-1H-indole-5-D
[116952-58-0]
2-Ethoxycarbonyl-5-methoxytryptamine
[2170450-99-2]
4-Methyl-1-(phenylsulfonyl)-1H-indole-2-carbonitrile
[2642-37-7]
Indoxyl sulfate potassium salt
[119910-45-1]
2-bromo-1H-indole-3-carbaldehyde
[365547-91-7]
Ethyl 2-amino-5-chloro-1H-indole-3-carboxylate

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Complexity:	220
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	176.0141259
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	176.0141259
Rotatable Bond Count:	0
Topological Polar Surface Area:	39.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4