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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:50-30-6

MDL number:MFCD00002418

EINECS number:200-025-9

RTECS number:DG7000000

BRN number:973858

PubChem number:24893961

Physical property data

1. Properties: White to slightly yellow powder or needle-like crystals

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

3. Relative steam Density (g/mL, air=1): Undetermined

4. Melting point (ºC): 144°C (lit.)

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

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

7. Refractive index: Undetermined

8. Flash point (ºC) : Undetermined

9. Specific optical rotation (º): Undetermined

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

11 . Vapor pressure (kPa, 25 ºC): Not determined

12. Saturation vapor pressure (kPa, 60 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 distribution coefficient (water): Undetermined

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

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

19. Solubility: Soluble in ethanol, ether, acetone, fluoroform. Water solubility 0.1-1 g/100 mL at 19 ºC

Toxicological data

1. Acute toxicity: mouse subcutaneous LD50: 1500mg/kg; mouse abdominal LD50: 316mg/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: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 37.3

7?  Number of heavy atoms: 11

8, Surface charge: 0

9, Complexity: 151

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 sealed and stored in a dry place away from light.

Synthesis method

None

Purpose

Synthetic medicines and pesticides.

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