1,2,3,4-tetrahydroisoquinoline

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:91-21-4

mdl number:mfcd00006896

einecs number:202-050-0

rtecs number:nx4900000

brn number:116156

pubchem number:24899955

physical property data

1. characteristics: undetermined

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

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

4. melting point (ºc): -30-233

5. boiling point (ºc, normal pressure): 232-233

6. boiling point (ºc, 5.2kpa): not determined

7. refractive index: undetermined

8. flash point (ºc): not determined

9. specific 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. log value of oil-water (octanol/water) partition coefficient: undetermined

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

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

19. solubility: not determined

toxicological data

none

ecological data

none

molecular structure data

1. molar refractive index: 41.77

2. molar volume (cm³/mol): 132.2

3. isotonic specific volume (90.2k ): 326.3

4. surface tension (dyne/cm): 37.0

5. polarizability (10-24cm3): 16.56

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: 0

5. number of tautomers: none

6. topological molecule polar surface area 12

7. number of heavy atoms: 10

8. surface charge: 0

9. complexity: 111

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

none yet

storage method

should be sealed and stored in a cool place.

synthesis method

reduction of isoquinoline with tin and hydrochloric acid or sodium and ethanol gives 1,2,3,4-tetrahydroisoquinoline.

purpose

used as a reagent for organic synthesis.