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.).