2-amino-4,6-dichloropyrimidine 2-amino-4,6-dichloropyrimidine

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:56-05-3

mdl number:mfcd00006090

einecs number:200-253-9

rtecs number:uv6260485

brn number:118454

pubchem number:24846101

physical property data

1. properties: white crystal, industrial product is light yellow solid.

2. density (g/ml, 25/4℃): undetermined

3. relative vapor density (g/ml, air=1): undetermined

4. melting point (ºc): 223~225

5. boiling point (ºc, normal pressure): undetermined

6. boiling point (ºc, 5.2kpa): undetermined

7. refractive index: undetermined

8. flash point (ºc): undetermined

9. specific rotation (º): undetermined determined

10. autoignition point or ignition temperature (ºc): not determined

11. vapor pressure (kpa, 25ºc): not determined

12. saturated vapor pressure (kpa, 60ºc): 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) partition coefficient: undetermined

17. explosion upper limit ( %, v/v): undetermined

18. lower explosion limit (%, v/v): undetermined

19. solubility: insoluble in water, soluble in acetone, dichloroethane and hot toluene.

toxicological data

1. acute toxicity: rat oral ldlo: 1500mg/kg

ecological data

none

molecular structure data

1. molar refractive index: 36.46

2. molar volume (cm³/mol): 102.0

3. isotonic specific volume (90.2k ): 293.1

4. surface tension (dyne/cm): 68.0

5. polarizability (10^-24cm³): 14.45

compute chemical data

1. hydrophobic parameter calculation reference value (xlogp): 1.8

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 3

4. number of rotatable chemical bonds: 0

5. number of tautomers: 2

6. topological molecular polar surface area (tpsa): 51.8

7. number of heavy atoms: 9

8. surface charge: 0

9. complexity: 89.8

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 number: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none

storage method

this product should be kept sealed.

synthesis method

add 2-amino-4,6-dihydroxypyrimidine, phosphorus oxychloride and dichloroethane to the reaction kettle. after heating to 80ºc, add the triethylamine and dichloroethane solution dropwise to the reaction solution. the dropping time for more than 1 hour, reflux the mixture at 80~84ºc for 2 hours, add water to dissolve, filter, wash and dry to obtain the finished product.

purpose

mainly used for the preparation of intermediates of 2-amino-4,6-dimethoxypyrimidine and 2-amino-4-methoxy-6-chloro-pyrimidine.