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:98-04-4

MDL number:MFCD00011791

EINECS number:202-630-3

RTECS number:BT2450000

BRN number:3916752

PubChem number:24849650

Physical property data

1. Appearance: white powder.

2. Density (g/mL,25℃): Undetermined

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

4. Melting point (oC): 227

5. Boiling point (oC,normal pressure): Undetermined

6. Boiling point (oC, kPa): Not determined

7. Refractive index: Undetermined

8. Flashpoint (oC): Undetermined

9. Specific optical rotation (o): Undetermined

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

11. Vapor pressure (mmHg, 55oC): Undetermined

12. Saturated vapor pressure (kPa, 25 oC): Not determined

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

14. Critical temperature (oC): Undetermined

15. Critical pressure (KPa): Undetermined

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

17. Explosion upper limit (%,V/V): Undetermined

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

19. Solubility: Undetermined

Toxicological data

Acute toxicity: Mouse peritoneal cavity LD50: 55mg/kg;
-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA”>Mouse subcutaneous LD50: 85mg /kg;
??MouseIntravenous injectionLD50：5620μg/kg;

Ecological data

This substance is slightly harmful to water.

Molecular structure data

None

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA):0

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 95.8

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Covalent bond unit?Quantity: 2

Properties and stability

Avoid contact with oxidants and light.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. Store in dark place. Use explosion-proof lighting and ventilation facilities. Do not use sparks easily
machinery, equipment and tools. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None

Purpose

None

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