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.

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