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:82-82-6

MDL number:MFCD00006334

EINECS number:201-440-8

RTECS number:NS1800000

BRN number:None

PubChem number:24899046

Physical property data

1. Character: wedge-shaped crystal

2. Density (g/mL,25/4℃)：1.72

3. Relative vapor density (g/mL ,Air=1): Unsure

4. Melting point (oC): 247 ～248

5. Boiling point (oC,Normal pressure): Unsure

6. Boiling point (oC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flashpoint (oC): Unsure

9. Specific optical rotation (o): Unsure

10. Autoignition point or ignition temperature (oC): Unsure

11. Vapor pressure (kPa,25oC): Unsure

12. ?? and vapor pressure (kPa,60oC): Unsure

13. Heat of combustion (KJ/mol): Unsure

14. Critical temperature (oC): Unsure

15. Critical pressure (KPa): Unsure

16. Oil and water (octanol/Log value of water) partition coefficient: Uncertain

17.Explosion limit (%,V/V): Unsure

18. Lower explosion limit (%,V/V): Unsure

19. Solubility: soluble in alkaline aqueous solution, slightly soluble in water, ethanol, pyridine, insoluble in ether and acidic aqueous solution

Toxicological data

Acute toxicity:

Rat caliber LD50: 7500 mg/kg; rat subcutaneous LD50 : 5400 mg/kg; rat intravenous LD50: 2050 mg/kg

Mouse caliber LD50: 2900 mg/kg; Mouse subcutaneous LD50 : 2500 mg/kg; mouse intravenous LD50: 500 mg/kg

Ecological data

None yet

Molecular structure data

1. Molar refractive index:44.43

2. Molar volume (m³/mol）：123.7

3. isotonic specific volume (90.2K):369.7

4. Surface Tension (dyne/cm):79.8

5. Polarizability（10^-24cm³):17.61

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.1

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 4

6. Topological molecule polar surface area 90.6

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 197

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

has unique blue fluorescence,pH3～4 is the largest and reacts with bisulfite to fluoresce disappears, and reacts with hydrogen peroxide to return to the original fluorescence intensity.

Storage method

Should be sealed in0℃The following is stored dry. SPAN>

Synthesis method

None yet

Purpose

Organic synthesis. Biochemical research.

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