2,4-di-tert-butylphenol
Structural formula
| Business number | 02BF |
|---|---|
| Molecular formula | C14H22O |
| Molecular weight | 206.33 |
| label |
None |
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 combustion heat (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.
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