4-ethylphenol 4-ethylphenol

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:123-07-9

mdl number:mfcd00002393

einecs number:204-598-6

rtecs number:sl4040000

brn number:1363317

pubchem number:24862407

physical property data

1. properties: colorless needle-like crystals

2. melting point (℃): 46

3. boiling point (℃): 219

4. flash point (℃): 104

5. solubility: soluble in ethanol, ether, benzene and carbon disulfide, slightly soluble in water.

6. relative density (20℃, 4℃): 1.0110

7. refractive index _(n²⁵_d): 1.5239

8. refractive index at room temperature (n²⁰): 1.5328^d

9. critical temperature (ºc): 443.25

10. gas phase standard combustion heat (enthalpy) (kj·mol^-1): -4443.1

11. gas phase standard claimed heat (enthalpy) (kj·mol^-1): -144.1

12. crystal phase standard combustion heat (enthalpy) (kj·mol^-1): -4352.8

13. crystal phase standard claims heat (enthalpy) (kj·mol^-1 ):-224.4

toxicological data

1. acute toxicity: mouse peritoneal cavity ld5o: 138mg/kg; 5. toxicity ld50 (mg/kg): rat oral cavity 270

ecological data

none yet

molecular structure data

1. molar refractive index: 37.68

2. molar volume (cm³/mol): 120.6

3. isotonic specific volume (90.2k ): 298.8

4. surface tension (dyne/cm): 37.6

5. polarizability (10^-24cm³): 14.93

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: 1

5. number of tautomers: 2

6. topological molecule polar surface area 20.2

7. number of heavy atoms: 9

8. surface charge: 0

9. complexity: 72.6

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

1. found in flue-cured tobacco leaves and spicestobacco leaves and mainstream smoke.

storage method

none yet

synthesis method

preparation or source: (1) extracted from coal tar. (2) it is produced by using phenol and ethylene as raw materials and phosphoric acid as catalyst at 200°c and 4.0-4.5 mpa. (3) it is produced by using 4-chloroethylbenzene as raw material and reacting with sodium hydroxide under the catalysis of copper powder. (4) it is prepared using phenol and 2-chloroethanol as raw materials and under the action of metallic sodium. the natural product is found in egg fruits. darkens in color when exposed to light. (5): tobacco: or, 26; fc, 18.

purpose

used as raw materials for phenolic resin, rubber anti-aging agent, plastic anti-aging agent, surfactant, non-ionic emulsifier, synthetic spices and pesticides; edible spices; organic synthesis intermediates and chemical reagents.