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:52-66-4

MDL number:MFCD00004856

EINECS number:200-147-2

RTECS number:YV9445000

BRN number:2039817

PubChem number:24898596

Physical property data

1. Properties: White to off-white crystalline powder

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (oC): 208-212

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

6. Boiling point (oC, 5.2kPa): 169℃ (756mmHg)

7. Refractive index: 1.5310

8. Flash point (oC): 73

9. Specific rotation (o, C=1, sodium hydroxide): -1~1

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

11. Vapor pressure (kPa, 25oC): 1.68mPa

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 (polymer) Log value of the partition coefficient (alcohol/water): Undetermined

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

18. Explosion lower limit (%, V/V ): Undetermined

19. Solubility: Undetermined.

Toxicological data

1. Acute toxicity: rat oral LD50: 365mg/kg; rat intravenous LD50: 209mg/kg; mouse intraperitoneal LD50: 358mg/kg

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 38.13

2. Molar volume (cm³/mol): 123.8

3. Isotonic specific volume (90.2K ): 326.2

4. Surface tension (dyne/cm): 48.1

5. Polarizability (10-24cm3): 15.11

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 64.3

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 124

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the number of chemical bond stereocenters.Quantity: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

This product should be sealed and stored dry at 4°C.

Synthesis method

None yet

Purpose

Biochemical research. Used as a copper ion chelator in Wilson’s disease. Antirheumatic drugs.

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