5-Nitrobenzimidazole

Structural formula

Business number	027T
Molecular formula	C7H5N3O2
Molecular weight	163.13
label	6-Nitrobenzimidazole, 5-nitro-1H-benzimidazole, 6-Nitrobenzimidazole, 6-Nitrobenzimidazole, 5-nitro-1H-Benzimidazole

• 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:94-52-0

MDL number:MFCD00005604

EINECS number:202-341-2

RTECS number:DD9800000

BRN number:7926

PubChem ID:None

Physical property data

1. Properties: light yellow powder.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 207-210

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

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): 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) distribution coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: Rat oral LDLo: 500mg/kg;

2. Chronic toxicity/carcinogenicity

Mouse oral TDLo: 160mg/kg/78W -C; Mouse oral TD: 79mg/kg/78W-C;

3. Mutagenicity

Mutation of microorganism Salmonella typhimurium: 33μg/plate;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 43.16

2. Molar volume (cm³/mol): 106.9

3. Isotonic specific volume (90.2K ): 320.3

4. Surface tension (dyne/cm): 80.5

5. Polarizability (10-24cm3): 17.11

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 molecular polarity tableArea 74.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 192

10 .The number of isotope atoms: 0

11. The number of determined atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

None

Purpose

It is used as a sensitive reagent for the determination of bismuth, cadmium, copper, etc. and as a rubber antioxidant. It is also used in the preparation of pesticides. Used as photographic material.

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