2-Chloroethyl methyl sulfide
Structural formula
| Business number | 05LS |
|---|---|
| Molecular formula | C3H7ClS |
| Molecular weight | 110.61 |
| label |
1-Chloro-2-(methylsulfanyl)ethane, 1-Chloro-2-(methylthio)ethane, 2-(Methylthio)ethyl chloride, 1-chloro-2-methylsulfanyl-ethane |
Numbering system
CAS number:542-81-4
MDL number:MFCD00000978
EINECS number:208-828-6
RTECS number:None
BRN number:1731033
PubChem number:24854574
Physical property data
1. Character: liquid
2. Density (g/ cm3,25/4℃):1.11
3. Relative vapor density (g/cm3,AIR=1): Not OK
4. Melting point (ºC): Undetermined
5. Boiling point (ºC,Normal pressure):55-56
6. Boiling point (ºC,66.70kPa): Undetermined
7. Refractive index:1.496
8. Flash point (ºF):108
9. Specific optical rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa,25ºC): Undetermined
12. Saturation vapor pressure (kPa,55.1ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. oil���(octanol/Log value of partition coefficient (water): undetermined
17. Explosion limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility:Undetermined
Toxicological data
None yet
Ecological data
This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
1. Molar refractive index���28.79
2. Molar volume (m3/mol):103.4
3. Isotonic specific volume (90.2K): 240.6
4. Surface tension (dyne/cm): 29.3
5. Polarizability（10-24 cm3):11.41
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 1.5
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 2
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: 16.4
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determine the number of chemical bond stereocenters: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
flammable liquid with pungent odor.
Storage method
Stored at 2-8°C in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.
Synthesis method
β-Hydroxyethyl methyl sulfide is dissolved in dry chloroform, Add dropwise a solution of thionyl chloride and chloroform. Keep stirring and heating when adding materials, and continue the reaction after adding materials4h SPAN>. Then evaporate to recover chloroform, distill under reduced pressure, and collect55-56℃（4.0kPa) fraction, get2-Chloroethyl methyl sulfide. Yield75-85%.
Purpose
Organic synthesis intermediates.