2-METHYL-5-NITRO-1H-INDOLE-3-CARBALDEHYDE

The 1H-Indole-3-carboxaldehyde,2-methyl-5-nitro-, with the CAS registry number 3558-17-6, is also known as 3-Formyl-2-methyl-5-nitroindole. This chemical's molecular formula is C₁₀H₈N₂O₃ and molecular weight is 204.18. What's more, its IUPAC name is 2-methyl-5-nitro-1H-indole-3-carbaldehyde.

Physical properties of 1H-Indole-3-carboxaldehyde,2-methyl-5-nitro- are: (1)ACD/LogP: 1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.749; (4)ACD/LogD (pH 7.4): 1.749; (5)ACD/BCF (pH 5.5): 12.563; (6)ACD/BCF (pH 7.4): 12.563; (7)ACD/KOC (pH 5.5): 212.986; (8)ACD/KOC (pH 7.4): 212.986; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 78.68 Å²; (13)Index of Refraction: 1.732; (14)Molar Refractivity: 56.652 cm³; (15)Molar Volume: 141.654 cm³; (16)Polarizability: 22.459×10^-24cm³; (17)Surface Tension: 69.428 dyne/cm; (18)Density: 1.441 g/cm³; (19)Flash Point: 219.813 °C; (20)Enthalpy of Vaporization: 69.688 kJ/mol; (21)Boiling Point: 439.849 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-methyl-5-nitro-indole. The yield is about 82%.

Uses of 1H-Indole-3-carboxaldehyde,2-methyl-5-nitro-: it can be used to produce 1-ethyl-2-methyl-3-formyl-5-nitroindole. It will need reagent potassium carbonate and solvent dimethylformamide. The yield is about 94%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. When using it, you should avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C2=C(NC3=CC=CC=C32)C4=CC=CC=C4
(2)InChI: InChI=1S/C20H15N/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)21-20(19)16-11-5-2-6-12-16/h1-14,21H
(3)InChIKey: GYGKJNGSQQORRG-UHFFFAOYSA-N