1,2,4-trimethoxybenzene

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:135-77-3

mdl number:mfcd00008360

einecs number:205-219-7

rtecs number:none

brn number:2047579

pubchem number:24900410

physical property data

none

toxicological data

none

ecological data

none

molecular structure data

molecular property data:

1、 molar refractive index：46.28

2、 molar volume(m³/mol):161.4

3、 isotonic specific volume（90.2k）：377.2

4、 surface tension(3.0 dyne/cm):29.8

5、 polarizability0.5 10^-24 cm³):18.35

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: 3

4. number of rotatable chemical bonds: 3

5. number of tautomers: none

6. topological molecule polar surface area 27.7

7. number of heavy atoms: 12

8. surface charge: 0

9. complexity: 127

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

liquid. boiling point 247℃, relative density 1.106, refractive index 1.5330, flash point >110℃

storage method

none

synthesis method

oxidize vanillin with hydrogen peroxide, then hydrolyze, and methylate it with dimethyl sulfate; or use hydroquinone to oxidize it with sodium dichromate and sulfuric acid to generate terequinone, which is prepared with acetic anhydride. acetylation yields 1,2,4-phloroglucinol triacetate, which is obtained by methylation with dimethyl sulfate.

purpose

intermediates of leucine.

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 3

4. number of rotatable chemical bonds: 3

5. number of tautomers: none

6. topological molecule polar surface area 27.7

7. number of heavy atoms: 12

8. surface charge: 0

9. complexity: 127

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

liquid. boiling point 247℃, relative density 1.106, refractive index 1.5330, flash point >110℃

storage method

none

synthesis method

oxidize vanillin with hydrogen peroxide, then hydrolyze, and methylate it with dimethyl sulfate; or use hydroquinone to oxidize it with sodium dichromate and sulfuric acid to generate terequinone, which is prepared with acetic anhydride. acetylation yields 1,2,4-phloroglucinol triacetate, which is obtained by methylation with dimethyl sulfate.

purpose

intermediates of leucine.