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:96-99-1

MDL number:MFCD00007079

EINECS number:202-550-9

RTECS number:DG5425050

BRN number:783626

PubChem number:24855387

Physical property data

1. Properties: light yellow crystalline powder.

2. Density (g/mL, 20℃): 1.645

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

4. Melting point (oC): 181-182

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

6. Boiling point (oC, kPa): Undetermined

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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): Not determined

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

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: Easily soluble in hot water and soluble in alcohol.

Toxicological data

1. Acute toxicity: Rat oral LD50: 3150mg/kg; oral LD50 of wild birds: 75mg/kg; 2. Mutagenicity: Mutant microbial test: bacteria – Salmonella typhimurium, 500μg/plate;

Ecological data

None

Molecular structure data

1. Molar refractive index: 44.62

2. Molar volume (cm³/mol): 125.7

3. Isotonic specific volume (90.2K ): 360.7

4. Surface tension (dyne/cm): 67.7

5. Polarizability (10-24cm3): 17.69

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: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 83.1

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 227

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 stabilitySex

None

Storage method

None

Synthesis method

It is obtained by nitration of p-chlorobenzoic acid. There are several methods for nitrification operation. (1) Add p-chlorobenzoic acid and sulfuric acid to industrial hydrochloric acid in batches. After the addition is completed, keep the reaction at 50-65°C for 5 hours and leave it overnight. Then pour the nitrate into ice water, filter it dry, and wash it with water to obtain the crude product. Then dissolve it with ethanol, decolorize it, filter it, precipitate crystals in distilled water, and dry it to get the finished product. (2) Nitrate p-chlorobenzoic acid in concentrated nitric acid with a molar excess of 15 times, and react for 6 hours below 20°C. The yield is 90%. (3) Use methylene chloride as the solvent and use mixed acid to perform nitration at its boiling point, with a yield of more than 97%. In addition, this product can also be obtained from p-chlorotrichlorotoluene through the following reaction. The nitrification reaction was carried out at 55-60°C for 15 minutes, and the yield was 92%.

Purpose

Organic synthesis intermediate, used in the production of dyes and pharmaceuticals to manufacture the drug methylimidazole.

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