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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:51-36-5

MDL number:MFCD00002494

EINECS number:200-092-4

RTECS number:DG7350000

BRN number:2044776

PubChem number:24861653

Physical property data

1. Properties: brown powder.

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

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

4. Melting point (ºC): 188

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

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

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

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. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: mouse subcutaneous LD50: 250mg/kg; mouse abdominal LD50: 237mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 42.97

2. Molar volume (cm³/mol): 125.8

3. Isotonic specific volume (90.2K ): 341.1

4. Surface tension (dyne/cm): 53.9

5. Polarizability (10-24cm3): 17.03

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.2

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 10

6. Topological molecular polar surface area (TPSA): 101

p>

7. Number of heavy atoms: 29

8. Surface charge: 0

9. Complexity: 786

10. Number of isotope atoms ?0

11. Determine the atomic stereocenter??Number: 7

12. Number of uncertain atomic stereocenters: 0

13. Number of determined chemical bond stereocenters: 0

14. No Determine the number of stereocenters of chemical bonds: 0

15, the number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

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