1-methoxyindole

The 1H-Indole, 1-methoxy-, with the CAS registry number of 54698-11-2, is also known as 1-Methoxy-1H-indole. This chemical's molecular formula is C₉H₉NO and molecular weight is 147.1739. What's more, its IUPAC name is 1-Methoxyindole.

Physical properties about 1H-Indole, 1-methoxy- are: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.02; (4)ACD/LogD (pH 7.4): 3.02; (5)ACD/BCF (pH 5.5): 115.83; (6)ACD/BCF (pH 7.4): 115.83; (7)ACD/KOC (pH 5.5): 1044.48; (8)ACD/KOC (pH 7.4): 1044.48; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 14.16 Å²; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 44.08 cm³; (15)Molar Volume: 136.6 cm³; (16)Surface Tension: 37.3 dyne/cm; (17)Density: 1.07 g/cm³; (18)Flash Point: 97.8 °C; (19)Enthalpy of Vaporization: 47.49 kJ/mol; (20)Boiling Point: 238.1 °C at 760 mmHg; (21)Vapour Pressure: 0.0432 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of Sulfuric acid dimethyl ester with Indol-1-ol at ambient temperature. The reaction needs reagent K₂CO₃ and solvent Methanol. The yield is about 51 %.

Uses of 1H-Indole, 1-methoxy-: it is used to produce other chemicals. For example, it is used to produce 3, 3-Dibromo-1-methoxy-1,3-dihydro-indol-2-one. The reaction needs reagent N-Bromosuccinimide and solvent 2-Methyl-propan-2-ol. The yield is about 60 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O(n2c1ccccc1cc2)C
(2) InChI: InChI=1/C9H9NO/c1-11-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3
(3) InChIKey: GTVWPXDPNQJYNV-UHFFFAOYAV