5-CHLORO-2-METHYLINDOLE

The 5-Chloro-2-methyl-1H-indole with the CAS number 1075-35-0 is also called 1H-Indole,5-chloro-2-methyl-. Its molecular formula is C₉H₈ClN. The EINECS registry number is 214-052-9. This chemical belongs to the following product categories: (1)Indoles; (2)Simple Indoles; (3)C; (4)Stains and Dyes; (5)Stains&Dyes, A to. It is light pink to beige-pale brown crystalline powder.

The properties of the 5-Chloro-2-methyl-1H-indole are: (1)ACD/LogP: 3.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.39; (4)ACD/LogD (pH 7.4): 3.39; (5)ACD/BCF (pH 5.5): 221.09; (6)ACD/BCF (pH 7.4): 221.09; (7)ACD/KOC (pH 5.5): 1659; (8)ACD/KOC (pH 7.4): 1659; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 4.93 Å²; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 48.24 cm³; (15)Molar Volume: 130 cm³; (16)Polarizability: 19.12×10^-24cm³; (17)Surface Tension: 49 dyne/cm; (18)Enthalpy of Vaporization: 52.12 kJ/mol; (19)Vapour Pressure: 0.00175 mmHg at 25°C.

Preparation: This chemical can be prepared by N-(4-chlorophenyl)-1-methylethenesulfinamide. This reaction needs reagent BF₃*Et₂O and solvent CH₂Cl₂ at temperature of -30°C. The reaction time is 4.0 hours. The yield is 71%.

Uses: This chemical can react with indan-1,2,3-trione hydrate to prepare 2-(5-chloro-2-methyl-1H-indol-3-yl)-2-hydroxy-indan-1,3-dione. This reaction needs solvent diethyl ether and H₂O. The yield is 98%.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then you should avoid this chemical contact with skin and eyes. Finally in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc2c(cc1)nc(c2)C
(2)InChI: InChI=1/C9H8ClN/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5,11H,1H3
(3)InChIKey: WUVWAXJXPRYUME-UHFFFAOYAT