o-Ethoxyphenol o-Ethoxyphenol

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:94-71-3

MDL number:MFCD00002187

EINECS number:202-358-5

RTECS number:None

BRN number:1100453

PubChem number:24849793

Physical property data

1. Properties: colorless to light yellow transparent liquid

2. Density (g/mL, 25℃): 1.09

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

4. Melting point (ºC): 28~29

5. Boiling point (ºC, normal pressure): 216~217

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: 1.528-1.53

8. Flash point (ºC): 91

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg,ºC) : Undetermined

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

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

14 . Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

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

19 . Solubility: Undetermined

Toxicological data

1. Acute toxicity: Rat oral LD50: 665mg/kg

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 39.44

2. Molar volume (cm³/mol): 128.3

3. Isotonic specific volume (90.2K ): 318.7

4. Surface tension (dyne/cm): 38.0

5. Polarizability (10-24cm3): 15.63

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: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 29.5

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 93.3

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

Avoid contact with oxides.

Storage method

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

1. Ethanol monoethylation method is produced by monoethylation of catechol and ethanol.

2. Ethyl chloride monoethylation method is produced by monoethylation of catechol with ethyl chloride.

3. O-nitrophenol method: Using o-nitrophenol and bromoethane as raw materials, benzyltriethylammonium bromide as a phase transfer catalyst, react at 80°C for 3~4 hours to produce The yield of o-nitrophenylethyl ether is 90%; then through sodium sulfide reduction, sodium nitrite-hydrochloric acid diazotization, acidic hydrolysis, etc., o-hydroxyphenylene ether is obtained.

4. Ortho-aminophenylene ether method: o-hydroxyphenylene ether is used as raw material, diazotization with sodium nitrite-sulfuric acid, micro-boiling hydrolysis of copper sulfate, extraction, distillation and other processes to obtain ortho-hydroxyphenylene ether.

Purpose

Used as a raw material for spices and used to synthesize ethyl vanillin, which is used in food, cosmetics and as a raw material for synthetic medicines.