guaiacol glyceryl ether 3-(o-mehtoxyphenoxy)1,2-propanodiol

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:93-14-1

mdl number:mfcd00016873

einecs number:202-222-5

rtecs number:ty8400000

brn number:2049375

pubchem number:24895219

physical property data

1. properties: colorless flaky crystals.

2. density (g/ml, 25/4℃): undetermined

3. relative vapor density (g/ml, air=1): undetermined

4. melting point (ºc): 76～78

5. boiling point (ºc, normal pressure): undetermined

6. boiling point (ºc, 80kpa): 147.7

7. refractive index: undetermined

8. flash point (ºc): undetermined

9. specific rotation (º): undetermined

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (kpa, 25ºc): undetermined

12. saturated vapor pressure (kpa, 60ºc): 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. lower explosion limit (%, v/v): undetermined

19. solubility: soluble in ethanol, ether and benzene, slightly soluble in petroleum ether, insoluble in water.

toxicological data

none yet

ecological data

none yet

molecular structure data

1. molar refractive index: 51.90

2. molar volume (cm³/mol): 165.8

3. isotonic specific volume (90.2k ): 431.0

4. surface tension (dyne/cm): 45.6

5. polarizability (10-24cm3): 20.57

calculate chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 4

4. number of rotatable chemical bonds: 5

5. number of tautomers: none

6.�the polar surface area of ​​the molecule is 58.9

7. number of heavy atoms: 14

8. surface charge: 0

9. complexity: 151

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10. number of isotope atoms: 0

11. number of determined atomic stereocenters: 0

12. number of uncertain atomic stereocenters: 1

13. determine the number of stereocenters of chemical bonds: 0

14. uncertain number of stereocenters of chemical bonds: 0

15. number of covalent bond units: 1

properties and stability

none yet

storage method

this product should be kept sealed and dry.

synthesis method

originated from the condensation of sodium guaiacol and 3-chloropropanediol. prepare sodium hydroxide solution and guaiacol at 40°c to form sodium phenate, add 3-chloro-1,2-propanediol, naturally raise the temperature to 95°c, react at 92-98°c for 3 hours, let it stand, and remove the salt water layer. , add hydrochloric acid to acidify to ph 3-5, cool and crystallize, and filter. the filter cake is recrystallized with ethanol to obtain guaifenesin. the yield is about 60%.

purpose

this product is an expectorant and antitussive medicine.