2-(6-Chloro-1H-indol-3-yl)acetonitrile - CAS 61220-58-4

Catalog:	BB031008
Product Name:	2-(6-Chloro-1H-indol-3-yl)acetonitrile
CAS:	61220-58-4
Synonyms:	2-(6-chloro-1H-indol-3-yl)acetonitrile; 2-(6-chloro-1H-indol-3-yl)acetonitrile

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Computed Properties

IUPAC Name:	2-(6-chloro-1H-indol-3-yl)acetonitrile
Description:	2-(6-Chloro-1H-indol-3-yl)acetonitrile (CAS# 61220-58-4) is a useful research chemical.
Molecular Weight:	190.63
Molecular Formula:	C10H7ClN2
Canonical SMILES:	C1=CC2=C(C=C1Cl)NC=C2CC#N
InChI:	InChI=1S/C10H7ClN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3H2
InChI Key:	RWEBGNJFKXWENX-UHFFFAOYSA-N
Boiling Point:	406.5 °C at 760 mmHg
Density:	1.361 g/cm³
MDL:	MFCD03428598
LogP:	2.88738

Publication Number	Title	Priority Date
CN-108341799-A	For treating cancer, the novel indole derivative of virus infection and tuberculosis	20121207
EP-2928864-A1	New derivatives of indole for the treatment of cancer, viral infections and lung diseases	20121207
EP-2928864-B1	New derivatives of indole for the treatment of cancer, viral infections and lung diseases	20121207
JP-2016501254-A	Novel derivatives of indole for the treatment of cancer, viral infections, and lung diseases	20121207
JP-6250062-B2	Novel derivatives of indole for the treatment of cancer, viral infections, and lung diseases	20121207

PMID	Publication Date	Title	Journal
22259430	20120101	2-(6-Chloro-1H-indol-3-yl)acetonitrile	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Nitrogen Compounds

[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[1243387-55-4]
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[618-40-6]
1-Methyl-1-phenylhydrazine
[2006278-12-0]
2-[(5-Bromo-3-pyridyl)oxy]-2-phenylacetonitrile

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	232
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	190.0297759
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	190.0297759
Rotatable Bond Count:	1
Topological Polar Surface Area:	39.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3