Structural formula
| Physical competition number | 028R |
|---|---|
| Molecular formula | C9H9N |
| Molecular weight | 131.17 |
| label |
2-methylindole, Methylindole, 2-Methyl-1H-indole, 2-methyl-1H-Indole, ?-Methylindole |
Numbering system
CAS number:95-20-5
MDL number:MFCD00005616
EINECS number:202-398-3
RTECS number:NM0345000
BRN number:109781
PubChem number:24896980
Physical property data
1. Properties: White needle-like or flaky crystalline powder.
2. Density (g/mL, 20?): 1.07
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 61
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC, 0.67KPa): 272
7. Refractive index: Undetermined
8. Flash point (ºC): 141
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg,ºC): Undetermined
12. Saturated vapor pressure (kPa,ºC ): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical Pressure (KPa): Undetermined
16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Easily soluble in ethanol, ether, soluble in acetone, benzene, chloroform and Sulfuric acid is slightly soluble in hot water and insoluble in cold water.
Toxicological data
1. Acute toxicity: mouse intraperitoneal LD50: >262mg/kg;
Ecological data
Slightly harmful to water.
Molecular structure data
1. Molar refractive index: 43.35
2. Molar volume (cm3/mol): 106.2
3. Isotonic specific volume (90.2K ): 308.3
4. Surface tension (dyne/cm): 46.4
5. Polarizability (10-24cm3): 17.18
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 0
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: none
6. Topological molecule polar surface area 15.8
7. Number of heavy atoms: 10
8. Surface charge: 0
9. Complexity: 122
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. The number of uncertain stereocenters of atoms: 0
13. The number of determined stereocenters of chemical bonds: 0
14. The number of uncertain stereocenters of chemical bonds: 0
15. Number of covalent bond units: 1
Properties and stability
Can evaporate with water vapor. Its ethanol, ether, benzene and chloroform solutions emit purple to blue-green fluorescence under daylight. Decomposes when heated with concentrated hydrochloric acid. Has a special smell. Avoid contact with oxides and acids.
Storage method
Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep sealed. Keep away from fire sources and store away from oxidants and acidic substances.
Synthesis method
It is prepared from N-acetyl o-toluidine through the following steps. Add N-acetyl o-toluidine to the mixture of anhydrous ether and sodium amide, heat to 240-260°C under the protection of nitrogen flow, and keep it for 10 minutes. The reaction will produce a large amount of gas. When the gas stops escaping, the reaction is completed and cooled. Add ethanol and warm water, and heat to decompose the generated sodium derivative of 2-methylindole and excess sodium amide. After cooling, extract with diethyl ether. The extract is concentrated and then distilled, and the 119-126°C (0.4-0.53kPa) fraction is collected to obtain 2-methylindole with a yield of 80%-83%. This product can be purified by recrystallization from methanol.
Purpose
It is used in organic synthesis and can be used as a fixative in the fragrance industry.
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