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.