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.