2,4-Di-tert-butylphenol 2,4-Di-tert-butylphenol

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:96-76-4

MDL number:MFCD00008828

EINECS number:202-532-0

RTECS number:SK8260000

BRN number:1910383

PubChem number:24861534

Physical property data

1. Properties: Brown-yellow solid.

2. Density (g/mL, 20℃): 0.887

3. Solid phase standard combustion heat (enthalpy) (kJ·mol^-1 ): -8269.89

4. Melting point (ºC): 56

5. Boiling point (ºC, normal pressure): 264

6. Solid state standard claims heat (Enthalpy) (kJ·mol^-1): -383.4

7. Refractive index at room temperature (n²⁰): 1.5080

8. Flash point (ºC): 115

9. Gas phase standard heat of combustion (enthalpy) (kJ·mol^-1): -8356.60

10. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -296.7

11. Vapor pressure (mmHg, 84.5ºC): 1

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) partition coefficient: Undetermined

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

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Soluble in methanol and ether, very slightly soluble in water.

Toxicological data

Acute toxicity: mouse peritoneal cavity LD50: 25mg/kg; mouse intravenous injection LD50: 100mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 64.90

2. Molar volume (cm³/mol): 221.2

3. Isotonic specific volume (90.2K ): 518.3

4. Surface tension (dyne/cm): 30.1

5. Polarizability (10-24cm3): 25.73

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.9

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 206

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 oxides.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

It is derived from the alkylation reaction of phenol and isobutylene.

Purpose

It can be used as an intermediate for antioxidants, stabilizers and ultraviolet absorbers.