4-nitroquinoline n-oxide

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:56-57-5

mdl number:mfcd00006738

einecs number:200-281-1

rtecs number:vc2100000

brn number:165756

pubchem number:24897854

physical property data

1. character: light yellow-brown flake or needle crystals.

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

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

4. melting point ( ºc): 151～153 ℃（156～157℃).

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

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

7. refractive index: undetermined

8. flashpoint (ºc): undetermined

9. specific optical rotation (º): undetermined

10. autoignition point or ignition temperature (ºc): not ok

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/water) partition coefficient pair value: undetermined

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

18. lower explosion limit (%,v/v): not ok

19. solubility: undetermined.

toxicological data

none

ecological data

none

molecular structure data

none

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 3

4. number of rotatable chemical bonds: 0

5. number of tautomers: none

6. topological molecule polar surface area 71.3

7. number of heavy atoms: 14

8. surface charge: 0

9. complexity: 229

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

storage method

this product should be kept sealed.

synthesis method

nitration of quinoline with sulfuric acid and nitric acid-n-oxide.

purpose

for cancer research. used in organic synthesis. an effective preservative��but it has carcinogenic effects.

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