3,3′-thiomalononitrile 3,3′-thiodipropionitrile

structural formula

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

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.