m-nitrobenzoic acid m-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:121-92-6

MDL number:MFCD00007251

EINECS number:204-508-5

RTECS number:DH5000000

BRN number:908644

PubChem ID:None

Physical property data

1. Properties: white or light yellow crystals, or crystalline powder with a bitter almond taste.

2. Density (g/mL, 25/4℃): 1.494

3. Melting point (℃): 142℃

4. Solubility: Insoluble in cold water, more soluble in hot water, soluble in ethanol, ether, chloroform, methanol and acetone, slightly soluble in benzene. Carbon disulfide and petroleum ether.

Toxicological data

1. Acute toxicity: rat peritoneal cavity LD50: 670mg/kg

rat intravenous injection LD50: 680mg/kg

rat gastrointestinal LD50: 1820mg/ kg

Mouse peritoneal cavity LD50: 610mg/kg

Mouse intravenous injection LD50: 640mg/kg

Mouse gastrointestinal LD50: 1290mg/ kg

2. Other multiple dose toxicity: Rat oral TDLO: 11375mg/kg/13W-C

Mouse oral TDLO: 54600mg/kg/13W-C

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3. Mutagenic toxicity: Salmonella mutation test system: 100ug/plate

Bacillus subtilis DNA patch test system: 500ug/disc

Ecological data

None

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. Dielectric constant:

6. Dipole moment (10^-24 cm³):

7. Polarizability: 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: 198

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

It is acidic and irritating to the skin.

Storage method

Pack tightly and store in a cool and ventilated place. Store and transport according to the regulations of organic drugs.

Synthesis method

In industry, benzoic acid is used as raw material and is nitrated with sodium nitrate in the presence of sulfuric acid. The yield can reach 60%. If benzoyl is esterified to methyl benzoate with methanol in the presence of sulfuric acid, then nitrated with mixed acid, and then hydrolyzed, production by this method is a little troublesome, but the yield can be close to 70%. It can also be obtained by direct nitrification with mixed acid. The yield is around 60%.

Purpose

It is used in the pharmaceutical industry to produce cholecystic acid, acetoiodobenzoic acid, etc. It is also an intermediate for photosensitive materials, functional pigments and organic synthesis. It is also a reagent for measuring thorium and alkaloids.