purpurine

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:487-52-5

mdl number:mfcd00017300

einecs number:207-659-5

rtecs number:none

brn number:none

pubchem number:24891611

physical property data

1. character: undetermined

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

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

4. melting point (ºc):216

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

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

7. refractive index: undetermined

8. flash point (ºf): undetermined

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/logarial value of partition coefficient for water: undetermined

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

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

19. solubility: undetermined

toxicological data

none yet

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:74.63

2、 molar volume（m³/mol): 183.5

3、 isotonic specific volume（90.2k）：551.0

4、 surface tension（3.0 dyne/cm span>):81.2

5、 polarizability（ 0.5 10^-24cm³):29.58

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 2.8

2. number of hydrogen bond donors: 4

3. number of hydrogen bond acceptors: 5

4. number of rotatable chemical bonds: 3

5. number of tautomers: 183

6. topological molecular polar surface area 98

7. number of heavy atoms: 20

8. surface charge: 0

9. complexity: 367

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: 1

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

-seal and store at 20°c in a ventilated, dry environment

synthesis method

none yet

purpose

none yet

resource:allhdi.com