3-Cyanoindole

The 3-Cyanoindole, with the CAS registry number 5457-28-3, has the systematic name of 1H-indole-3-carbonitrile. And the molecular formula of this chemical is C₉H₆N₂. It is kind of brown-grey to brown crystalline powder which is also sensitive to light and air, and belongs to the following product categories: Pharmaceutical Raw Materials; blocks; Carboxes; IndolesOxindoles; Indoles and derivatives; IndoleDerivative; Pyrroles & Indoles; Indole; Indoles; Pyrroles & Indoles. What's more, it should be stored in the refrigerator. What's more, it is used in the organic synthesis.

The physical properties of 3-Cyanoindole are as following: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 28.72 Å²; (7)Index of Refraction: 1.674; (8)Molar Refractivity: 42.8 cm³; (9)Molar Volume: 113.9 cm³; (10)Polarizability: 16.96×10^-24cm³; (11)Surface Tension: 61.5 dyne/cm; (12)Density: 1.24 g/cm³; (13)Flash Point: 121.9 °C; (14)Enthalpy of Vaporization: 59.46 kJ/mol; (15)Boiling Point: 350 °C at 760 mmHg; (16)Vapour Pressure: 4.51E-05 mmHg at 25°C.

Preparation of 3-Cyanoindole: This chemical can be prepared by indole and triphenylphosphine-thiocyanogen. The reaction solvent CH₂Cl₂. And the yield is about 93%. 

Uses of 3-Cyanoindole: It can react with tetrahydrofuran to produce indole-3-carboxylic acid 4-chlorobutyl imido ester hydrochloride. This reaction will need reagent HCl(g). And the yield is about 96%.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc2c1ccccc1nc2
(2)InChI: InChI=1/C9H6N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H
(3)InChIKey: CHIFTAQVXHNVRW-UHFFFAOYAG