2-methylindole 2-methylindole

structural formula

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

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.