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

Ecological data

None

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

Compute 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

p>

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

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.

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