2′,4′-dimethylacetylacetanilide

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:97-36-9

mdl number:mfcd00039836

einecs number:202-576-0

rtecs number:ak4585000

brn number:none

pubchem number:24878218

physical property data

1. properties: white crystalline powder.

2. density (g/ml, 20℃): 1.24

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

4. melting point (ºc): 88-91

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

6. boiling point (ºc, kpa): undetermined

p>

7. refractive index: undetermined

8. flash point (ºc): 171

9. specific rotation (º): undetermined

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

11. vapor pressure (mmhg, 20.2ºc): not determined

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

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

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

19. solubility: undetermined

toxicological data

acute toxicity: rat oral ld50: 3mg/kg;

ecological data

none

molecular structure data

1. molar refractive index: 59.47

2. molar volume (cm³/mol): 185.1

3. isotonic specific volume (90.2k ): 470.9

4. surface tension (dyne/cm): 41.8

5. polarizability (10-24cm3): 23.57

compute chemical data

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

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 3

5. number of tautomers: 8

6. topological molecule polar surface area 46.2

7. number of heavy atoms: 15

8. surface charge: 0

9. complexity: 250

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

none

storage method

none

synthesis method

it is synthesized from ethyl acetoacetate and 2,4-dimethylaniline.

purpose

mainly used as intermediates for dyes, organic pigments, and pesticides.

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