2′,4′-Dimethylacetoacetanilide 2′,4′-Dimethylacetoacetanilide

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

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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 yet

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

Calculate 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 yet

Storage method

None yet

Synthesis method

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

Purpose

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