1H-Indole,6-chloro-4-methoxy- (117970-23-7)

The 6-Chloro-4-methoxyindole, with the CAS registry number 117970-23-7, is also known as1H-Indole,6-chloro-4-methoxy-. It belongs to the product categories of Indoles and Derivatives; Indole Derivatives and Mutagenesis Research Chemicals. This chemical's molecular formula is C₉H₈ClNO and molecular weight is 181.62. What's more, its systematic name is called 6-Chloro-4-methoxy-1H-indole.This chemical is beige crystalline solid and can used as a promutagen from fava beans.

Physical properties about 6-Chloro-4-methoxyindole are: (1) ACD/LogP: 2.89; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.88; (4) ACD/LogD (pH 7.4): 2.88; (5) ACD/BCF (pH 5.5): 91.71; (6) ACD/BCF (pH 7.4): 91.71; (7) ACD/KOC (pH 5.5): 883.74; (8) ACD/KOC (pH 7.4): 883.74; (9) #H bond acceptors: 2; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 14.16 Å²; (13) Index of Refraction: 1.647; (14) Molar Refractivity: 50.1 cm³; (15) Molar Volume: 137.8 cm³; (16) Surface Tension: 48.2 dyne/cm; (17) Density: 1.317 g/cm³; (18) Flash Point: 155.7 °C; (19) Enthalpy of Vaporization: 55.39 kJ/mol; (20) Boiling Point: 333.9 °C at 760 mmHg; (21) Vapour Pressure: 0.000258 mmHg at 25 °C; (22) Melting Point: 45 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cc2c(c(OC)c1)ccn2
(2) InChI: InChI=1/C9H8ClNO/c1-12-9-5-6(10)4-8-7(9)2-3-11-8/h2-5,11H,1H3
(3) InChIKey: VATCRGBXBABPDD-UHFFFAOYAD