Structural formula
Business number | 034S |
---|---|
Molecular formula | C6H8N2S |
Molecular weight | 140.21 |
label |
β,β’-thiodipropionitrile, β,β’-thiodipropionitrile, thiomalononitrile, 2,2′-Thiodiethylkyanid, 3,3’-Sulfanediyl-bis-propionitrile, aromatic compounds |
Numbering system
CAS number:111-97-7
MDL number:MFCD00013829
EINECS number:203-926-5
RTECS number:UG4375000
BRN number:1701139
PubChem number:24889116
Physical property data
1. Character: White or slightly yellow crystal
2. Density (g/mL, 20℃): 1.11
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 24-25
5. Boiling point (ºC, 1.33kPa): 191-194
6. Boiling point (ºC, 5.2kPa): Undetermined
7. Refractive index: 1.499
8 . Flash point (ºC): 195
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg, ºC): Undetermined
12. Saturated vapor pressure (kPa, ºC): Undetermined
13. Heat of combustion (KJ/ mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Oil and water ( Log value of the partition coefficient (octanol/water): Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Explosion lower limit (%, V/ V): Undetermined
19. Solubility: Soluble in acetone, chloroform, and benzene.
Toxicological data
Oral LD50 in rats: 4210mg/kg,
Oral LD50 in cats: 4210mg/kg.
Ecological data
None yet
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 37.67
2. Molar volume (cm3/mol): 128.3
3. Isotonic specific volume (90.2K): 338.1
4. Surface tension (dyne/cm): 48.2
5. Polarizability (10-24cm3): 14.93
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 0.3
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 4
5. Number of tautomers: None
6. Topological molecule polar surface area 72.9
7. Number of heavy atoms: 9
8. Surface charge: 0
9. Complexity: 129
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determined number of chemical bond stereocenters: 0
14. Uncertain chemical bond stereocenters Quantity: 0
15. Quantity of covalent bond units: 1
Properties and stability
None yet
Storage method
None yet
Synthesis method
Made from acrylonitrile and sodium sulfide:
Purpose
This product is directly alcoholized to obtain thiodipropionate, which is a raw material for the production of rubber and polyolefin auxiliary antioxidants.