structural formula
| business number | 01fc |
|---|---|
| molecular formula | c8h4cl6 |
| molecular weight | 312.84 |
| label |
1,4-bis(trichloromethyl)benzene, α,α,α,α’,α’,α’-hexachloro-p-xylene, to hexachlorobenzyl, hexachloroparaxylene, 1,4-bistrichlorotoluene, α,α,α,α’,α’,α’-hexachloro-p-xylene, antischistosomiasis drugs |
numbering system
cas number:68-36-0
mdl number:mfcd00000791
einecs number:200-686-3
rtecs number:ze4655000
brn number:none
pubchem id:none
physical property data
1. properties: white needle-like crystals or crystalline powder, with special odor and tasteless. it will slowly decompose when exposed to light and alkali and become acidic
2. density (g/ml, 25/4℃): uncertain
3. relative vapor density (g/ml, air=1): uncertain
4. melting point (ºc): 106-110
5. boiling point (ºc, normal pressure): 312
6 . boiling point (ºc, 5.2kpa): uncertain
7. refractive index: uncertain
8. flash point (ºc): uncertain
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 : insoluble in water, easily soluble in ethanol, xylene, petroleum ether and vegetable oil, etc.
toxicological data
acute toxicity: rat oral ld50: 3200 mg/kg; breeding: rat oral tdlo: 2330 mg/kgsex/duration: male 26 week(s) pre-mating; rat oral tdlo: 2330 mg/kgsex/ duration: female 26 weeks(s) pre-mating;
ecological data
none
molecular structure data
1. molar refractive index: 64.32
2. molar volume (cm3/mol): 192.0
3. isotonic volume (90.2k): 495.2
4. surface tension (dyne/cm): 44.2
5. polarizability (10-24cm3): 25.50
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): none
2. number of hydrogen bond donors: 0
3. number of hydrogen bond acceptors: 0
4. number of rotatable chemical bonds: 0
5. number of tautomers: none
6. topological molecule polar surface area 0
7. number of heavy atoms: 14
8. surface charge: 0
9. complexity: 161
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
none
storage method
keep in a sealed container away from light.
synthesis method
using mixed xylene as raw material, it is first sulfonated with 98% sulfuric acid to generate m-xylene sulfonate. the oil layer containing o- and p-xylene is separated from the sulfonation reaction product, washed with water, dried, and o- and p-xylene is distilled under reduced pressure. the by-product m-xylene can be obtained by hydrolysis of m-xylene sulfonate. 1,4-bis(trichloromethyl)benzene is obtained by chlorination of o- and p-xylene: put o- and p-xylene into the reaction pot, and then add benzoyl peroxide and triethanolamine. after heating to 70°c, introduce chlorine gas under light irradiation, react at 70-80°c for 6 hours, and then raise the temperature to 100-120°c to continue the reaction until the relative density of the reaction solution reaches 1.560-1.580 (65°c), which is the end point of the reaction. stop passing chlorine and remove residual chlorine under reduced pressure. cool to 5°c, filter and wash to obtain crude product, recrystallize and decolorize with activated carbon to obtain finished product.
purpose
anti-schistosomiasis drugs. it has certain effects on liver fluke disease, amoebiasis, malaria and intestinal nematodes. however, adverse reactions to the nervous system are more common, and delayed reactions last longer.
