3,5-Dinitrobenzoic Acid 3,5-Dinitrobenzoic Acid

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:99-34-3

MDL number:MFCD00007253

EINECS number:202-751-1

RTECS number:DG9140700

BRN number:1914286

PubChem number:24852674

Physical property data

1. Properties: White to light yellow monoclinic prismatic crystals.

2. Density (g/mL, 20℃): 1.683

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

4. Melting point (ºC): 204-206

5. Boiling point (ºC, normal pressure): 300-303

6. Boiling point (ºC, 1.5996kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20.2ºC): Not determined

12. Saturation 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) partition coefficient: Undetermined

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

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

19. Solubility: Easily soluble in alcohol and glacial acetic acid, slightly soluble In water, ether, carbon disulfide.

Toxicological data

Mutagenicity: Mutagenic microorganism test: Bacteria – Salmonella typhimurium, 100μg/plate;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 46.27

2. Molar volume (cm³/mol): 125.6

3. Isotonic specific volume (90.2K ): 380.3

4. Surface tension (dyne/cm): 83.9

5. Dielectric constant:

6. Dipole moment (10^-24cm³)��

7. Polarizability: 18.34

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: 6

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 129

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 271

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

Avoid contact with strong oxidizing agents.

Storage method

Store in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Originated from nitration of benzoic acid. Add sulfuric acid to a dry reaction pot and add benzoic acid under stirring. Heat to 60°C, add fuming nitric acid dropwise, and complete the dropwise addition below 85°C. React at 80-85°C for 1 hour, 100°C for 0.5-1 hour, and then raise the temperature to 135°C for 2 hours. Leave overnight. Put the reaction solution into ice water to precipitate crystals, filter, and then wash with water and then 50% ethanol to obtain 3,5-dinitrobenzoic acid. The yield is 70%.

Purpose

Used as an intermediate in organic synthesis to produce diatrizoic acid, a diagnostic drug. This product can also be used as an analytical reagent.