S-benzylisothiourea chloride
Structural formula
| Business number | 05J6 |
|---|---|
| Molecular formula | C8H11ClN2S |
| Molecular weight | 202.70 |
| label |
2-Benzyl-2-thiopseudourea hydrochloride, S-Benzylthiuronium chloride |
Numbering system
CAS number:538-28-3
MDL number:MFCD00012583
EINECS number:208-688-6
RTECS number:UM0738000
BRN number:3656719
PubChem ID:None
Physical property data
1. Character:White crystal.
2. Density (g/mL,25/4℃): Undetermined
3. Relative vapor density (g/mL,AIR=1): Undetermined
4. Melting point (ºC):172～174℃（146～148℃Metastable)
5. Boiling point (ºC,Normal pressure): Undetermined
6. Boiling point (ºC,5.2kPa): Undetermined
7. Refractive index: Undetermined
8. Flash Point (ºC): Undetermined
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa,25ºC): Undetermined
12. %,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility:Soluble in water and ethanol, insoluble in ether.
Toxicological data
1. Acute toxicity: Rat oral LD50: 27mg/kg, no details except lethal dose;
Orally administered to miceLD50: 170mg/kg, no details except lethal dose;
Mouse transperitonealLD50: 50mg/kg, no details except lethal dose;
Mouse subcutaneouslyLDLo： 80mg/kg, no details except lethal dose;
Mouse intravenouslyLD50: 32mg/kg, no details except lethal dose;
Ecological data
The substance May be harmful to the environment, special attention should be paid to water bodies.
Molecular structure data
None yet
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 3
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: none
6. Topological molecule polar surface area 75.2
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 130
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: 2
Properties and stability
As required It will not decompose or react when stored, keep away from oxides.
Storage method
This product should be sealed and stored in a cool, dry place.
Synthesis method
It is derived from the condensation of benzyl chloride and thiourea. Add benzyl chloride, thiourea and ethanol into the reactor to mix, heat to reflux, decolorize and filter after the reaction, cool and crystallize, then wash with ether and refine to obtain the finished product.
Purpose
Determination of cobalt and nickel. Detect and separate carboxylic, sulfinic and sulfonic acids. Standard for the determination of nitrogen, sulfur and chlorine in organic microanalyses.
lt: auto; mso-margin-bottom-alt: auto” class=MsoNormal align=left>This substance may be harmful to the environment, special attention should be paid to water bodies.
Molecular structure data
None yet
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 3
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: none
6. Topological molecule polar surface area 75.2
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 130
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: 2
Properties and stability
As required It will not decompose or react when stored, keep away from oxides.
Storage method
This product should be sealed and stored in a cool, dry place.
Synthesis method
It is derived from the condensation of benzyl chloride and thiourea. Add benzyl chloride, thiourea and ethanol into the reactor to mix, heat to reflux, decolorize and filter after the reaction, cool and crystallize, then wash with ether and refine to obtain the finished product.
Purpose
Determination of cobalt and nickel. Detect and separate carboxylic, sulfinic and sulfonic acids. Standard for the determination of nitrogen, sulfur and chlorine in organic microanalyses.
