p-Nitrobenzoic acid 4-Nitrobenzoic 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:62-23-7

MDL number:MFCD00007352

EINECS number:200-526-2

RTECS number:DH5075000

BRN number:973593

PubChem number: 973593

Physical property data

1. Properties: White to light yellow monoclinic crystal

2. Density (g/mL, 20/4℃): 1.610

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

4. Melting point (ºC): 239~241

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

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6. Boiling point (ºC, 5.2kPa): Uncertain

7. Refractive index: Uncertain

8. Flash point (ºC): 237

9. Specific rotation (º): Uncertain

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

11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Log value of oil-water (octanol/water) partition coefficient: Uncertain

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

18. Explosion lower limit (%, V/V): Uncertain

19. Solubility: Soluble in ethanol, ether, chloroform, acetone, boiling water, slightly soluble in benzene and carbon disulfide, insoluble in petroleum ether. Water solubility <0.1 g/100 mL at 26 ºC

Toxicological data

It is toxic and irritating to the skin. The mouse LD50 of its sodium salt is 10 mg/kg.

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 39.72

2. Molar volume (cm³/mol): 113.8

3. Isotonic specific volume (90.2K ): 324.8

4. Surface tension (dyne/cm): 66.4

5. Polarizability (10^-24cm³): 15.74

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: 12

8. Surface charge: 0

9. Complexity: 190

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

Storage method

This product should be kept sealed, dry and protected from light. Production equipment must be sealed to prevent leakage. Operators should wear protective equipment.

Packaged in iron drums, fiberboard drums or sacks lined with plastic bags. Net weight per barrel (bag) is 20kg or 40kg. Store in a cool, ventilated, dry place, protected from heat and sun. Store and transport according to regulations on toxic chemicals.

Synthesis method

Obtained from the oxidation of p-nitrotoluene. The oxidizing agent can be sodium dichromate, air, manganese ore powder, nitric acid, etc. Using p-nitrotoluene as raw material, in the presence of sulfuric acid, oxidation reaction is carried out with sodium dichromate at 55°C to generate p-nitrobenzoic acid. The reaction solution is filtered, centrifuged and dehydrated, washed and dried to obtain the finished product. In addition, using the dextrorotatory product 1-p-nitrophenyl-2-amino-1,3-propanediol in the production of chloramphenicol, it is easy to oxidize it with nitric acid to obtain p-nitrobenzoic acid.

Purpose

This product is an intermediate for organic synthesis of medicines, dyes, veterinary drugs, photosensitive materials, etc. Used for the production of procaine hydrochloride, procaine amide hydrochloride, p-aminomethylbenzoic acid, folic acid, benzocaine, antitussive, cephalosporin V, p-aminobenzoylglutamic acid, benzoate Neil, and produces reactive brilliant red M-8B, reactive red violet X-2R, as well as filters, color film couplers, metal surface rust removers, sunscreens, etc.