3-Mercaptopropionic Acid 3-Mercaptopropionic Acid

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:107-96-0

MDL number:MFCD00004897

EINECS number:203-537-0

RTECS number:UF5270000

BRN number:773807

PubChem number:24882883

Physical property data

1. Properties: Transparent liquid with strong sulfide odor.

2. Density (g/mL, 25℃): 1.22

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

4. Melting point (ºC): 16.8

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

6. Boiling point (ºC, 2.0kPa): 111.5

7. Refractive index (_D²⁰): Undetermined

8. Flash point (ºC): 93

9. Specific rotation (ºC): Not determined

10. Autoignition point or ignition temperature (ºC): 350

11. Vapor pressure (mmHg, 20ºC): Not determined Determined

12. Saturated vapor pressure (kPa, 111.5ºC): 2.0

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

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

18. Explosion lower limit (%, V/V): 1.6

19. Solubility : Soluble in water, soluble in ethanol, benzene and ether.

Toxicological data

1. Acute toxicity: Rat oral LD50: 96mg/kg; Rat intraperitoneal LD50: 66mg/kg; Mouse intraperitoneal LD50: 38120μg/kg;

Ecological data

General remarks

Water hazard level 1 (German regulations) (self-assessment via list) This substance is slightly hazardous to water.

Do not allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems.

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

None

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: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 38.3

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 52.8

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain atomic stereocenterNumber of stereocenters: 0

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

14. Uncertain number of stereocenters of chemical bonds: 0

15. Total Number of price key units: 1

Properties and stability

Avoid contact with alkalis, oxidants, and reducing agents.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants, reducing agents and alkalis, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

It is made from acrylonitrile and thiourea as raw materials. First, react thiourea and hydrochloric acid at 40°C for 0.5h, add acrylonitrile dropwise, react at 110-113°C for 3h, cool to 40°C, add 4% sodium hydroxide solution until the pH value is 11, dehydrogenate for 4h, and react at 30 ℃ and neutralize with hydrochloric acid until the pH value is 1-2. Then add benzene for extraction, recover benzene and conduct vacuum distillation to collect the 125-140°C fraction to obtain the finished product. In addition, 3-mercaptopropionic acid can also be produced by reacting hydrogen sulfide with pyruvic acid or with β-propiolactone.

Purpose

This product is an intermediate of the pharmaceutical Fenal, and is also used as a stabilizer for polyvinyl chloride. Also used as antioxidant, catalyst and biochemical reagent.