4-tert-butyltoluene 4-tert-Butyltoluene

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:98-51-1

MDL number:MFCD00008837

EINECS number:202-675-9

RTECS number:XS8400000

BRN number:2038670

PubChem number:24891544

Physical property data

1. Properties: colorless, aromatic liquid.

2. Density (g/mL, 25℃): 0.86

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

4. Melting point (ºC): -52.4

5. Boiling point (ºC, normal pressure): 192.8

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.492

8. Flash point (ºC): 54

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 40ºC): Not determined

12. Saturated vapor pressure (kPa, 25ºC) : 0.087

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) partition coefficient: Undetermined

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

18. Lower explosion limit (%, V/V): Undetermined

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

Toxicological data

1. Acute toxicity: Rat oral LD50: 1500 mg/kg Rabbit dermal LD50: 13.8 ml/Kg Rat inhalation LC50: 5650mg/m3, 1 hour Mouse inhalation LC50: 1800mg/m3, 1 hour

Ecological data

This substance is harmful to the environment and it is recommended not to let it enter the environment. Can cause pollution to water bodies and the atmosphere.

Molecular structure data

1. Molar refractive index: 49.46

2. Molar volume (cm³/mol): 172.3

3. Isotonic specific volume (90.2K ): 392.9

4. Surface tension (dyne/cm): 26.9

5. Dielectric constant: 2.35

6. Dipole moment (10^-24cm³):

7. Polarizability: 19.60

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: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 111

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

Avoid contact with strong oxidizing agents.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants and food chemicals, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

The preparation method is to place toluene in a reaction kettle, add a catalyst, and then add tert-butane chloride. After the reaction is completed, wash the layers with water and distill the organic layer to obtain the product. The product can also be produced by the alkylation reaction of isobutylene and toluene in the presence of sulfuric acid.

Purpose

Used as a solvent for manufacturing resins and in organic synthesis.