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ChemicalBook--->CAS DataBase List--->15861-24-2

15861-24-2

15861-24-2 Structure

15861-24-2 Structure
IdentificationMore
[Name]

5-Cyanoindole
[CAS]

15861-24-2
[Synonyms]

1H-INDOLE-5-CARBONITRILE
5-CI
5-CYANOINDOLE
5-INDOLECARBONITRILE
INDOLE-5-CARBONITRILE
TIMTEC-BB SBB004148
5-Cyano-1H-indole
indoline-5-carbonitrile
Indolecarbonitrile
Indole-5-carnonitrile
5-Cyanoindolecas
5-CYANOINDOL/1H-INDOLE-5-CARBONITRILE
5-CYANOINDOLE 98%
Indole-5-carbonitrile, 98+%
[EINECS(EC#)]

239-986-4
[Molecular Formula]

C9H6N2
[MDL Number]

MFCD00005669
[Molecular Weight]

142.16
[MOL File]

15861-24-2.mol
Chemical PropertiesBack Directory
[Appearance]

Off-White Crystalline Powder
[Melting point ]

106-108 °C(lit.)
[Boiling point ]

249.72°C (rough estimate)
[density ]

1.1777 (rough estimate)
[refractive index ]

1.6211 (estimate)
[storage temp. ]

0-6°C
[solubility ]

Chloroform, Hexane, Methanol
[form ]

Crystalline Powder
[pka]

15.62±0.30(Predicted)
[color ]

White to slightly yellow
[Water Solubility ]

Soluble in chloroform, hexane and methanol. Insoluble in water.
[Sensitive ]

Air & Light Sensitive
[Usage]

Inhibitor of enzyme.
[BRN ]

116738
[InChI]

InChI=1S/C9H6N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H
[InChIKey]

YHYLDEVWYOFIJK-UHFFFAOYSA-N
[SMILES]

N1C2=C(C=C(C#N)C=C2)C=C1
[CAS DataBase Reference]

15861-24-2(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

Xi,Xn
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S22:Do not breathe dust .
[RIDADR ]

3276
[WGK Germany ]

3
[RTECS ]

NL5993120
[F ]

8-10
[Hazard Note ]

Irritant
[HazardClass ]

6.1
[PackingGroup ]

III
[HS Code ]

29339990
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Government regulation-->Copper(I) Cyanide-->Indole-->N-Methyl-2-pyrrolidone-->5-Bromoindole-->C-(1H-INDOL-5-YL)-METHYLAMINE
[Preparation Products]

Indole-5-carboxaldehyde-->3-(4-Chlorbutyl)-1H-indol-5-carbonitril-->5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-1-piperazinyl]-2-Benzofurancarboxylic acid-->tert-butyl (5-cyano-1H-indol-1-yl)acetate-->1-ethyl-1H-indole-5-carbonitrile-->1H-Indole-5-carbonitrile, 3-(1,2,3,6-tetrahydro-4-pyridinyl)-
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

1H-Indole-5-carbonitrile(15861-24-2).msds
Hazard InformationBack Directory
[Chemical Properties]

Off-White Crystalline Powder
[Uses]

• ;Reactant for parallel synthesis of dihydroisoquinolines via silver and L-proline co-catalyzed three-component coupling reaction1• ;Reactant for chemoselective and regioselective preparation of benzoyl indoles2• ;Reactant for preparation of novel PPARα/γ dual agonists for potential treatment of metabolic syndrome and IDDM3• ;Reactant for preparation of 4,5-dihydrocyclopenta[c]quinolines by palladium-catalyzed ring-expansion reaction alkynes, using O2 as the oxidant4• ;Reactant for preparation of vinylindoles by hydroarylation of alkynes using indium bromi
[Uses]

Inhibitor of enzyme.
[Purification Methods]

Dissolve the nitrile in 95% EtOH, boil it in the presence of charcoal, filter, evaporate to a small volume and add enough H2O to cause crystallisation and cool. Recrystallise it directly from aqueous EtOH and dry it in a vacuum. UV has at max 276 nm (log 3.6) in MeOH. [Lindwall & Mantell J Org Chem 18 345 1953, 20 1458 1955, Thesing at al. Chem Ber 95 2205 1962, NMR: Lallemend & Bernath Bull Soc Chim Fr 4091 1970, Beilstein 22/3 V 45.]
Spectrum DetailBack Directory
[Spectrum Detail]

5-Cyanoindole(15861-24-2)MS
5-Cyanoindole(15861-24-2)1HNMR
5-Cyanoindole(15861-24-2)IR1
5-Cyanoindole(15861-24-2)IR2
5-Cyanoindole(15861-24-2)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

5-Cyanoindole, 99%(15861-24-2)
[Alfa Aesar]

Indole-5-carbonitrile, 98+%(15861-24-2)
[TCI AMERICA]

5-Cyanoindole,>98.0%(GC)(15861-24-2)
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