5-nitro-2-furaldehyde diacetate 5-nitro-2-furaldehyde diacetate

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:92-55-7

mdl number:mfcd00003244

einecs number:202-166-1

rtecs number:lu1940000

brn number:255089

pubchem id:none

physical property data

1. properties: white crystalline powder or granules.

2. density (g/ml, 25/4℃): undetermined

3. relative vapor density (g/ml, air=1): undetermined

4. melting point (ºc): 90～92

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 determined

10. autoignition point or ignition temperature (ºc): not determined

11. vapor pressure (kpa, 25ºc): not determined

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

none

ecological data

none

molecular structure data

1. molar refractive index: 52.09

2. molar volume (cm³/mol): 174.1

3. isotonic specific volume (90.2k ): 460.8

4. surface tension (dyne/cm): 49.0

5. polarizability (10^-24cm³): 20.65

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 7

4. number of rotatable chemical bonds: 5

5. number of tautomers: none

6. topological molecule polar surface area 112

7. number of heavy atoms: 17

8. surface charge: 0

9. complexity: 308

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. the number of uncertain stereocenters of atoms: 0

13. the number of determined stereocenters of chemical bonds: 0

14. the number of uncertain stereocenters of chemical bonds: 0

15. number of covalent bond units: 1

properties and stability

low toxicity. microsomal mutation test: typhimurium 10μg/plate. see furfural.
　

storage method

this product should be sealed and stored away from light.

packaged in iron drums or plywood drums lined with plastic bags. store in a cool, ventilated place. moisture-proof and sun-proof. store and transport according to general chemical product regulations.

synthesis method

it is obtained by nitration and esterification of furfural. add acetic anhydride to the reaction pot, cool it to -5°c, add 1/5 of the added amount of mixed acid (nitric acid and sulfuric acid) dropwise, and then add a mixture of nitric acid and furfural (1:2 volume) dropwise at the same time, and control the temperature at at about 0℃, after adding it for about 5-6 hours, continue to add a part of furfural dropwise. then, stir for 1 hour, add water and sodium carbonate solution, raise the temperature to 55-62°c, and keep it warm for 1 hour. cool to 15°c, filter, wash with water, and spin dry to obtain the finished product, with a yield of 85%.

purpose

it is a pharmaceutical intermediate, used in the preparation of furan anti-infective drugs (furatolin, nitrofuracillin, furantantine, etc.).