3,5-Dinitrobenzoyl chloride 3,5-Dinitrobenzoyl chloride

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:99-33-2

MDL number:MFCD00007248

EINECS number:202-750-6

RTECS number:DM6637000

BRN number:990249

PubChem number:24866325

Physical property data

1. Properties: Yellow crystal.

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1): 7.6

4. Melting point (ºC): 66～68

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

6. Boiling point (ºC, 1.5996kPa): 196

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7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): 380 (dust cloud)

11. Vapor pressure (mmHg, 20.2ºC): 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) partition coefficient: Undetermined

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

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

19. Solubility: Soluble in ethanol, acetone, benzene, Easily soluble in sodium hydroxide aqueous solution.

Toxicological data

Mutagenicity: Mutant microorganism test: bacteria-Salmonella typhimurium, 100μg/plate;

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 49.58

2. Molar volume (cm³/mol): 139.5

3. Isotonic specific volume (90.2K ): 402.0

4. Surface tension (dyne/cm): 68.9

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 19.65

Compute chemical data

1.HydrophobicReference value for X log calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 5

4 .Number of rotatable chemical bonds: 1

5.Number of tautomers: None

6.Topological molecule polar surface area 109

7.Heavy atoms Number: 15

8. Surface charge: 0

9. Complexity: 275

10. Number of isotope atoms: 0

11. Determine the number of stereocenters of atoms: 0

12. Determine the number of stereocenters of atoms: 0

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

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with moist air. Avoid contact with strong oxidants and water.

Highly toxic and highly irritating to mucous membranes, skin and tissues, so avoid oral administration. Sudden mutation of microsomesTest: Typhimurium 1×10-6mol/plate. Leakage should be prevented during production, and operators should wear protective equipment.
　

Storage method

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The storage temperature should not exceed 30℃. The packaging is sealed. They should be stored separately from oxidants, food chemicals, etc., and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Sealed and packaged in glass bottles and wooden boxes. Store and transport according to regulations for flammable and toxic substances. Handle it carefully to prevent damage.

Synthesis method

Originated from acid chloride of 3,5-dinitrobenzoic acid. Slowly add thionyl chloride to 3,5-dinitrobenzoic acid, heat and reflux for 4-5 hours, and recover the thionyl chloride under reduced pressure. The residue is recrystallized with carbon tetrachloride to obtain the finished product.

Purpose

It is used as a reagent for the determination of various alcohols, organic synthesis, pharmaceutical industry, and disinfection preservatives and reagents.