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:54-16-0

MDL number:MFCD00005639

EINECS number:200-195-4

RTECS number:NL3650000

BRN number:168797

PubChem number:24278130

Physical property data

1. Character:Light yellow crystal. Sensitive to light and air.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (oC):160~166 -font-kerning: 0pt”>

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

6. Boiling point (oC,5.2kPa): 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:Soluble in water, ethanol and ethyl acetate, slightly soluble in ether.

Toxicological data

1, acute toxicity: mouse abdominal cavity LD50: 1125 mg/kg

2, carcinogenicity: mouse subcutaneous TDLo: 2000mg/kg/20W-I

Ecological data

None

Molecular structure data

1. Molar refractive index: 51.52

2. Molar Volume (m³/mol): 127.7

3. isotonic ratio(90.2K)：384.1

4. Surface Tension(dyne/cm)：81.7

5. Polarizability(10-24cm³)：20.42

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: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 9

6. Topological molecule polar surface area 73.3

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 231

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

Sensitive to light and air, maximum absorption wavelength (in methanol)277 , 300nm (ε 5200, 7200) SPAN>

Storage method

This product should be sealed in4℃Store dry and protected from light.

Synthesis method

None

Purpose

For biochemical research.

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