2-Methyl-4(5)-nitroimidazole

Structural formula

Business number	07AU
Molecular formula	C4H5N3O2
Molecular weight	127.10
label	2-Methyl-4-nitroimidazole, 2-Methyl-4-Nitro-1 H-Imidazole, Intermediates of metronidazole, Heterocyclic compounds

• 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:696-23-1

MDL number:MFCD00151322

EINECS number:211-790-3

RTECS number:NI7550000

BRN number:4032

PubChem number:24848270

Physical property data

1. Characteristics: slightly white powder.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 251-255

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 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 upper limit (%,V/V ): Undetermined

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

19. Solubility: slightly soluble in water.

Toxicological data

None yet

Ecological data

If it is slightly harmful to water, do not Allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems. Do not release material into the environment without government permission.

Molecular structure data

1. Molar refractive index: 30.14

2. Molar volume(m³/ mol）：89.0

3. isotonic ratio(90.2K）：254.1

4. Surface Tension（dyne/cm)：66.2

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7. Polarizability:11.95

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 74.5

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 122

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

Keep away from oxides.

Storage method

Store in an airtight container and place Store in a cool, dry place. Store away from oxidizing agents.

Synthesis method

Use 2-Methylimidazole is produced by nitration of mixed acid.

Purpose

Metronidazole intermediate)

Resource:allhdi.com