2′,4′-Dimethylacetophenone

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:89-74-7

MDL number:MFCD00003571

EINECS number:201-935-9

RTECS number:None

BRN number:956772

PubChem number:24864244

Physical property data

1. Properties: colorless liquid. Has a mimosa-like smell.

2. Density (g/mL, 25/4℃): 1.0121

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC) not determined

5. Boiling point (ºC, normal pressure): 228℃ (234~235℃).

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: 1.5340

8. Flash point (ºC): Not determined

9. Specific 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-water (octanol/water) partition coefficient relationship Value: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined 19. Solubility: Can be compared with Ethanol, ether, and carbon disulfide are miscible and insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 45.93

2. Molar volume (cm³/mol): 153.5

3. Isotonic specific volume (90.2K ): 367.7

4. Surface tension (dyne/cm): 32.9

5. Polarizability (10-24cm3): 18.20

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.3

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: 21

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 151

10. Isotopic atomsQuantity: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine Number of stereocenters of chemical bonds: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored in a cool place.

Synthesis method

Originated from the reaction of m-xylene and acetyl chloride.

Purpose

Used in organic synthesis. spices.