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:54-96-6

MDL number:MFCD00006401

EINECS number:200-220-9

RTECS number:US7600000

BRN number:110232

PubChem number:24894084

Physical property data

1. Character:Colorless needle-like crystals. Sensitive to air.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 218~219 -font-kerning: 0pt”>

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

6. Boiling point (ºC, 1.60kPa): Undetermined.

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

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

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

19. Solubility:Easily soluble in water and ethanol, slightly soluble in ether.

Toxicological data

1, acute toxicity: mouse abdominal cavity LD50: 20mg/kg; mouse subcutaneous LD50: 35mg/kg; mouse intravenousLD50: 13mg/kg; wild birds LD50: 75mg/kg

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 32.81

2. Molar volume (m³/mol）：87.2

3. isotonic specific volume (90.2K):253.0

4. Surface Tension (dyne/cm):70.9

5. Polarizability（10^-24cm³):13.00

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.5

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

p>

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 6

6. Topological molecule polar surface area 64.9

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 74.1

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 with argon gas.

Synthesis method

None

Purpose

Organic synthesis.

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