indole-3-carboxaldehyde

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:487-89-8

mdl number:mfcd00005622

einecs number:207-665-8

rtecs number:nl5993600

brn number:114117

pubchem number:24847903

physical property data

1. character: light yellow solid

2. density (g/ m³,25/4℃): undetermined

3 . relative vapor density (g/cm³,air=1): undetermined

4. melting point (ºc):193-198

5. boiling point (ºc,normal pressure): undetermined

6. boiling point (ºc,5.2kpa): undetermined

7.   refractive index: undetermined

8. flash point (ºc):240

9. specific optical rotation (º): undetermined

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (kpa,25ºc): undetermined

12. saturated vapor pressure (kpa,60ºc): undetermined

13. heat of combustion (kj/mol): undetermined

14. critical temperature (ºc): undetermined

15. critical pressure (kpa): undetermined

16. oil and water (octanol/log value of the partition coefficient of water:1.32

17. explosion limit (%,v/v): undetermined

18. lower explosion limit (%,v/v): undetermined

19. solubility: slightly soluble in water

toxicological data

acute toxicity: mice intraperitoneally ldlo: 600 mg/kg, autonomic nervous system –smooth muscle relaxant (mechanism undefined, antispasmodic), behavioral–anticonvulsant behavior–change in body activity ( specific analysis).

ecological data

this substance may be harmful to the environment, and special attention should be paid to water bodies.

molecular structure data

1. molar refractive index: 45.28

2. molar volume (cm³/mol): 113.5

3. isotonic specific volume (90.2k): 315.7

4. surface tension (dyne/cm): 59.8

5. polarizability (10-24cm3): 17.95

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: 1

4. number of rotatable chemical bonds: 1

5. number of tautomers: 3

6. topological molecule polar surface area 32.9

7. number of heavy atoms: 11

8. surface charge: 0

9. complexity: 158

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

use and store according to specifications, no decomposition will occur, and avoid contact with oxides

storage method

save sealed and placed in a ventilated, dry environment

synthesis method

none yet

purpose

used to prepare indole derivatives

resource:allhdi.com