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.