2,4,6-trimethylbenzaldehyde

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:487-68-3

mdl number:mfcd00003341

einecs number:207-662-1

rtecs number:cu8500000

brn number:1364114

pubchem number:24882997

physical property data

1. character: colorless liquid

2. density (g/ m³,25/4℃): 1.005

3. relative vapor density (g/cm³,air=1): undetermined

4. melting point (ºc):10-12

5. boiling point (ºc,normal pressure):237

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

7. refractive index:1.553

8. flash point (ºf):222

9. specific optical rotation (º): undetermined

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (kpa,25ºc): undetermined

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. oil and water (octanol/log value of partition coefficient for water: undetermined

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

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

19. solubility: soluble in benzene, toluene

toxicological data

mutagenicity data: sister chromatidsexchangetestsystem: human lymphocytes,500umol/l.

ecological data

this substance may be harmful to the environment, and special attention should be paid to water bodies.

molecular structure data

1、 molar refractive index:44.48

2、 molar volume （m³/mol)：149.9

3、 isotonic specific volume (90.2k):365.2

4、 surface tension（dyne/cm）：35.2

5、 polarizability（10^-24cm³ )：18.82

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 2.5

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 1

4. number of rotatable chemical bonds: 1

5. number of tautomers: 4

6. topological molecule polar surface area 17.1

7. number of heavy atoms: 11

8. surface charge: 0

9. complexity: 130

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

use and store according to specifications, no decomposition will occur, and avoid contact with oxides

storage method

keep sealed in a ventilated, dry environment

synthesis method

the preparation method is to drop 1,3,5-trimethylbenzene into the solution containing cu(co)⁺₄catalyst solution and pass co, react at 25°c to obtain the product.

purpose

2,4,6-trimethylbenzaldehyde is an intermediate of the herbicide trimethoprim.
can be used in organic synthesis, and can be used to prepare medicines and other fine chemical products.

resource:allhdi.com