Ethyl isothiocyanate
Structural formula
| Business number | 05LT |
|---|---|
| Molecular formula | C3H5NS |
| Molecular weight | 87.14 |
| label |
Ethyl isothiocyanate, B mustard oil, 1-Isothiocyanatoethane, Ethyl mustard oil, Isothiocyanic Acid Ethyl Ester |
Numbering system
CAS number:542-85-8
MDL number:MFCD00004820
EINECS number:208-831-2
RTECS number:NX8590000
BRN number:1737705
PubChem ID:None
Physical property data
1. Properties: colorless oily liquid with pungent odor. [1]
2. pH value: 6.3 (20℃) [2]
3. Melting point (℃) : -5.9[3]
4. Boiling point (℃): 130~132[4]
5. Relative Density (water=1): 1.00 (15℃)[5]
6. Relative vapor density (air=1): 3[6]
7. Octanol/water partition coefficient: 1.47[7]
8. Flash point (℃): 32[8]
9. Solubility: Insoluble in water, soluble in ethanol. [9]
Toxicological data
1. Mutagenicity data: Microbial body TEST system mutations: Bacteria – Salmonella typhimurium: 100ug/plate;
Ecological data
1. Ecotoxicity No data available
2. Biodegradability No data available
3 .Non-biodegradability No information available
4. Other harmful effects[10] 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: 26.56
2. Molar volume (cm3/mol): 92.5
3. Isotonic specific volume (90.2K ): 211.2
4. Surface tension (dyne/cm): 27.1
5. Polarizability (10-24cm3): 10.52
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: none
6. Topological molecule polar surface area 44.4
7. Number of heavy atoms: 5
8. Surface charge: 0
9. Complexity: 53.9
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
1. Stability[11] Stable
2. Incompatible substances[12] Strong oxidants, strong bases, acids, alcohols, amines
3. Conditions to avoid contact[13] Heat
4.Polymerization hazard[14] No polymerization
5. Decomposition products[15] Hydrogen cyanide, Sulfide
Storage method
Storage Precautions[16] Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. Keep container tightly sealed. They should be stored separately from oxidants, acids, alkalis, and food chemicals, and avoid mixed storage. 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
Purpose
Used in pharmaceuticals and pesticides, and used as military poison gas. [17]
