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.