Tetrahydrothiophene Tetrahydrothiophene

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:110-01-0

MDL number:MFCD00005476

EINECS number:203-728-9

RTECS number:XN0370000

BRN number:102392

PubChem number:24899981

Physical property data

1. Properties: colorless liquid with unpleasant odor. ^[1]

2. Melting point (℃): -96.2^[2]

3. Boiling point (℃): 115~124.4^[3]

4. Relative density (water=1): 1.00^[4]

5. Relative vapor density (air = 1): 3.05^[5]

6. Saturated vapor pressure (kPa): 2.4 (25℃)^[6]

7. Critical pressure (MPa): 4.7^[7]

8. Octanol/water partition coefficient: 1.8^[8]

9. Flash point (℃): 12^[9]

10. Ignition temperature (℃): 200 ^[10]

11. Explosion upper limit (%): 12.3^[11]

12. Explosion lower limit (%): 1.1^[12]

13. Solubility: Insoluble in water, miscible in ethanol, ether, benzene and acetone. ^[13]

Toxicological data

1. Acute toxicity^[14]

LD50: 1750mg/kg (rat oral)

LC50 : 27000mg/m³ (mouse inhalation, 2h)

2. Irritation No information available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

4. Other harmful effects^[15] This substance is harmful to the environment and should be treated with special Pay attention to water pollution.

Molecular structure data

1. Molar refractive index: 26.60

2. Molar volume (cm³/mol): 88.1

3. Isotonic specific volume (90.2K ): 215.7

4. Surface tension (dyne/cm): 35.7

5. Polarizability (10^-24cm³): 10.54

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 25.3

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 22.8

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocentersAmount: 0

12. Uncertain number of stereocenters of atoms: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain chemical bonds Number of stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Chemical properties: When reacting with halogen, α- or α, β-substituted products are obtained. Reacts with methyl iodide to form sulfonium salt. Forms adduct with mercury chloride. Can also generate sulfoxides and sulfones.

Storage method

Storage Precautions^[16] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Refining method: Form an adduct of tetrahydrothiophene and mercuric chloride in ethanol. The obtained crystals are purified by recrystallization and then heated together with concentrated hydrochloric acid. The generated tetrahydrothiophene is separated from the water layer, washed with water, dried over calcium chloride, and fractionated under reduced pressure.

Purpose

1. Used as an odorant for fuel gases such as city gas, petroleum liquefied gas, and natural liquefied gas. It can also be used as a raw material for medicine and pesticides.

2. Used as solvent and organic synthesis intermediate. ^[17]