2-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:90-00-6

MDL number:MFCD00002249

EINECS number:201-958-4

RTECS number:SL4025000

BRN number:1099397

PubChem number:24862613

Physical property data

1. Properties: colorless liquid. Has a phenol smell.

2. Density (g/mL, 25/4℃): 1.01459

3. Relative density (20℃, 4℃): 1.035

4 . Melting point (ºC): 18

5. Boiling point (ºC, normal pressure): 204.5

6. Refractive index at room temperature (n²⁰): 1.5370

7. Refractive index at room temperature (n²⁵): 1.5352

8. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1 ): -4432.0

9. The gas phase standard claims heat (enthalpy) (kJ·mol^-1): -145.2

10. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -4368.4

11. Liquid phase standard claimed heat (enthalpy) (kJ·mol^{– 1}): -208.8

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

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14. Critical temperature (ºC): 429.85

15. Critical pressure (KPa): Undetermined

16. Oil-water (octanol/water) distribution coefficient Log value: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Easily soluble in ethanol, ether, benzene, and glacial acetic acid, almost insoluble in water. When cooled to -30°C, metastable crystals can precipitate.

20. Flash point (ºC): 78

Toxicological data

Ecological data

None

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: 3

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 80.6

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. Exists in oriental tobacco leaves and smoke.

Storage method

This product should be sealed and stored in a cool, dry place.

Synthesis method

(1) Extracted from coal tar. (2) It is produced by using phenol and ethylene as raw materials and aluminum phenolate as catalyst at 280~320℃ and 4.0~5.5 MPa. (3) Made from phenol and ethanol as raw materials, heated to above 350°C and dehydrated under the action of alumina and thorium oxide. (4) It is prepared using phenol and 2-chloroethanol as raw materials and under the action of metallic sodium.
Remarks: The color becomes darker in the air. When the liquid is cooled to -30°C, a crystal forms with a melting point of -28°C.

(5): Tobacco: OR, 26.

Purpose

Organic Synthesis.

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