Isobutylbenzene

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:538-93-2

MDL number:MFCD00008936

EINECS number:208-706-2

RTECS number:DA3550000

BRN number:1852218

PubChem ID:None

Physical property data

1. Properties: colorless liquid

2. Relative density: 0.8525 (20℃)

4. Melting point (ºC): -52

5. Boiling point (ºC, normal pressure): 173

6. Boiling point (ºC, 1.60kpa): 59.5

7. Refractive index: 1.4862

8 . Flash point (ºC): 55

9. Autoignition point or ignition temperature (ºC): 427

11. Vapor pressure (kPa, 18.6ºC): 0.13

12. Critical temperature (ºC): 377

13. Critical pressure (KPa): 3.05

14. Explosion upper limit (%, V/V): 0.8

15. Lower explosion limit (%, V/V): 6.0

16. Solubility: Insoluble in water, soluble in ethanol and ether.

17. Relative density (25℃, 4℃): 0.8491

18. Refractive index at room temperature (n²⁵): 1.4840

19. Eccentricity factor: 0.381

20. Solubility parameter (J·cm^-3)^0.5: 16.990

21. van der Waals area (cm²·mol^-1): 1.137×10¹⁰

22. van der Waals volume (cm³·mol^-1): 89.390

23. Gas phase standard heat of combustion (enthalpy) (kJ·mol^-1): -5914.42

24. The gas phase standard claims heat (enthalpy) (kJ·mol^-1): -21.51

25. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -5866.14

26. Liquid phase standard claimed heat (enthalpy) (kJ·mol^-1): -69.79

27. Liquid phase standard hot melt (J·mol^-1·K^-1 ): 251.7

Toxicological data

1. Acute toxicity: Rat oral LDLo: 5 mg/kg, no detailed instructions except lethal dose. 2. It is harmful and irritating to the body if inhaled, taken orally or absorbed through the skin. Rat experience��LD50: 2240mg/kg.

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: 45.02

2. Molar volume (cm³/mol): 155.6

3. Isotonic specific volume (90.2K ): 360.8

4. Surface tension (dyne/cm): 28.8

5. Polarizability (10^-24cm³): 17.84

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 78

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

1. Use and store according to specifications. It will not decompose and avoid contact with oxides. It is flammable and can easily cause combustion when exposed to high heat, open flames and oxidants.

2.This product is slightly toxic, the oral dose of LD505000mg/kg in rats. This product is flammable and should be stored in a cool, ventilated warehouse, away from fire and heat sources, and stored separately from oxidants. Keep the packaging intact to prevent damage.

Storage method

Refrigerated storage

Packed in galvanized iron drum, PTFE liner, net weight 150kg.

Synthesis method

Using toluene and propylene as raw materials, it is obtained by carrying out side chain alkylation in the presence of an alkali metal catalyst. Using metallic potassium as the catalyst, the amount of potassium used per mole of toluene is 0.02g mole (K/Na2CO3=4:1). The reaction temperature is 190-205°C, the pressure is 2.94MPa, the reaction time is 1.5-2.0h, and the ratio of propylene to toluene is 1:1. This method has good directionality, high yield, single product, and simple treatment process. After distillation, the pure product is obtained. The toluene conversion rate is 54.53%, the isobutylbenzene selectivity is 89.6%, and the isobutylbenzene yield is 48.88%.

Purpose

Used in organic synthesis. It is a raw material for the production of intermediates (isobutylacetophenone) of the analgesic and antipyretic drug ibuprofen. Also used in the production of coatings, plasticizers, and surfactants. Can also be used as a solvent.