Structural formula
| Business number | 02G4 |
|---|---|
| Molecular formula | C7H4ClNO4 |
| Molecular weight | 201.57 |
| label |
o-Chloro-p-nitrobenzoic acid, 4-nitro-2-chlorobenzoic acid, O-chloro-p-nitrobenzoic acid, Clc6h3(no2)cooh |
Numbering system
CAS number:99-60-5
MDL number:MFCD00007209
EINECS number:202-771-0
RTECS number:DG5425000
BRN number:1912836
PubChem number:24892823
Physical property data
1. Properties: White or light yellow needle-like or powdery crystals.
2. Density (g/mL, 20℃): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 136-140
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC, kPa): Undetermined
7. Refractive index: Undetermined
8. Flash point (ºC): Undetermined
9. Specific rotation (º): Undetermined
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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: Soluble in hot water, alcohol and hot benzene.
Toxicological data
Skin/eye irritation: Standard Dresser test: Rabbit eye contact, 250μg/24HREACTION SEVERITY, severe reaction;
Ecological data
Generally speaking, it is not harmful to water bodies.
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. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 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 Number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determined number of chemical bond stereocenters: 0
14 .The number of uncertain chemical bond stereocenters: 0
15. The number of covalent bond units: 1
Properties and stability
Avoid contact with strong oxidants and alkalis.
Storage method
Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. It should be stored separately from strong alkali and acidic materials, 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.
Synthesis method
Obtained from chlorination and oxidation of p-nitrotoluene. Put p-nitrotoluene into a dry reactor, heat and melt it, add iron wire and iodine tablets, pass in an equal molar amount of chlorine at 58-62°C, wash with hot water and neutralize with sodium carbonate, then pour into ice water , stir to precipitate crystals, filter to remove water, and dry in the shade to obtain 2-chloro-4-nitrotoluene. Then add 25 times of 1-2% sodium hydroxide solution into 2-chloro-4-nitrotoluene, heat to boiling, slowly add potassium permanganate with vigorous stirring, keep the temperature at 100±1°C, and add After completion, continue stirring, reflux for 30 minutes, let cool, and separate the manganese dioxide. The filtrate was adjusted to pH 1-2 with hydrochloric acid, and the precipitate was washed with ice water, filtered, and dried at 80°C to obtain the product. The chlorination operation can also be carried out in the presence of ferric chloride, still passing chlorine at 58-62°C. The overall yield of chlorination and oxidation is approximately 70%.
Purpose
Used as a pharmaceutical intermediate for the production of the drug Rivanol.
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