| Identification | More | [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 Properties | Back 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 Data | Back 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 |
| Hazard Information | Back 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.] |
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