2,6-Di-tert-butylphenol 2,6-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:128-39-2

MDL number:MFCD00008820

EINECS number:204-884-0

RTECS number:SK8265000

BRN number:1841887

PubChem ID:None

Physical property data

1. Properties: colorless or light yellow flammable liquid.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): 1.0336

4. Melting point (ºC): 36.5

5. Boiling point (ºC, normal pressure): 253

6. Refractive index at room temperature (n²⁰): 1.5001

7. Refractive index: 1.5282

8. Flash point (ºC): 581

9. Autoignition point or ignition temperature (ºC ): 559

10. Solubility: Soluble in caustic alkali and commonly used organic solvents.

Toxicological data

1. Acute toxicity: Oral LD5O in mice: 800mg/kg

Intravenous LD5O in mice: 120mg/kg

Rabbit skin LD5O: >10gm/kg

Dolphin pig skin LD5O: >10gm/kg

2. Other multiple dose toxicity: Rat oral TDLO: 19708 mg/kg/3W-C

Mouse oral TDLO: 12480ng/kg/12D-C

Ecological data

None

Molecular structure data

5. Molecular property 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): None

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: 2

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 184

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

Homo-o-cresol. Rat oral LD502020mg/kg. If it splashes on the skin, rinse with water or scrub with alcohol immediately. For protective methods, see o-cresol.

Storage method

Packed in galvanized iron drums, net weight 100kg per drum.

Synthesis method

Purpose

Making raw materials for antioxidant 264 (2,6-di-tert-butyl-p-cresol) and rubber antioxidant. In the plastics industry, phenolic resins and plasticizers can be manufactured. Used medicinally as a disinfectant. In addition, it can also be used as raw material for dyes and pesticides.