Tetrahydrothiophene, alias THT, CAS registration number is 110-01-0, mainly used as a odorant for gas fuels such as city gas and natural gas. It can also be used as a raw material for the production of pharmaceuticals, pesticides and photochemicals.
Ecological data
1. Ecotoxicity has no data
2. Biodegradability has no data
3. Non-biodegradability No data available
4. Other harmful effects [15] The substance is harmful to the environment and special attention should be paid to the pollution of the water body.
Nature and stability
Chemical properties: α- or α,β-substituents are obtained when reacted with halogen. It reacts with methyl iodide to form a phosphonium salt. An adduct is formed with mercury chloride. Can also produce sulfoxides and sulfones
Security Information
Packing level: II
Hazard category: 3
Customs code
Dangerous goods transport code: UN24123/PG2
WGKGermany: 2
Hazard category code: R11; R20/21/22; R36/38; R52/53
Safety instructions: S16-S23-S36/37-S61
RTECS number: XN0370000
Dangerous goods mark: F:Flammable; Xn:Harmful;
Physical data
1. Properties: colorless liquid with an unpleasant odor. [1]
2. Melting point (°C): -96.2 [2]
3. Boiling point (°C): 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 ° C) [6]
7. Critical pressure (MPa): 4.7 [7]
8. Octanol / water partition coefficient: 1.8 [8]
9. Flash point (°C): 12[9]
10. Ignition temperature (°C): 200[10]
11. Upper explosion limit (%): 12.3 [11]
12. Lower explosion limit (%): 1.1 [12]
13. Solubility: insoluble in water, miscible in ethanol, ether, benzene, acetone. [13]
Storage method
Storage Precautions [16] Store in a cool, ventilated warehouse. Keep away from fire and heat. The temperature should not exceed 37 °C. Keep the container sealed. should be kept away from oxidizer, do not store together. Explosion-proof lighting and ventilation facilities are used. It is forbidden to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with leakage emergency treatment equipment and suitable containment materials.
Molecular structure data
1, molar refractive index: 26.60
2, molar volume (m3 / mol): 88.1
3, isotonic capacity (90.2K): 215.7
4. Surface tension (dyne/cm): 35.7
5. Polarization rate (10-24cm3): 10.54
Computational chemical data
1. Hydrophobic parameter calculation reference value (XlogP): 1.4
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 0
4, the number of rotatable chemical bonds: 0
5. Number of tautomers:
6, topological molecular polar surface area (TPSA): 0
7, the 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 stereocenters: 0
12. Uncertainty of the number of atomic stereocenters: 0
13. Determine the number of chemical bond stereocenters: 0
14. Uncertain chemical bond number of stereocenters: 0
15, the number of covalent bond units: 1
resolve resolution
Purification method: tetrahydrothiophene is formed into an adduct with mercury chloride in ethanol. The obtained crystals were purified by a recrystallization method and then heated together with concentrated hydrochloric acid. The resulting tetrahydrothiophene is separated from the aqueous layer, washed with water, dried with calcium chloride, and fractionally distilled under reduced pressure.
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