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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