1,3-Di-o-tolylguanidine 1,3-Di(o-tolyl)guanidine

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:97-39-2

MDL number:MFCD00008513

EINECS number:202-577-6

RTECS number:MF1400000

BRN number:None

PubChem number:24852467

Physical property data

1. Properties: White crystalline powder, odorless, slightly bitter, non-toxic.

2. Relative density (g/mL, 20℃): 1.10-1.02

3. Melting point (ºC): 178～179

4. Boiling point (ºC, kPa):

5. Critical temperature (ºC): 141℃

6. Solubility: soluble in chloroform, acetone, ethanol, slightly soluble in benzene, insoluble in Water, gasoline and carbon tetrachloride.

Toxicological data

Acute toxicity: Rat oral LD50:500mg /kg; Mouse peritoneal cavityLD50：25mg/kg; Rabbit orally LDL0：80mg/kg; Breastfeeding Orally administered to animals LDL0：120mg /kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 74.22

2. Molar volume (cm³/mol): 221.5

3. Isotonic specific volume (90.2K ): 555.5

4. Surface tension (dyne/cm): 38.5

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 29.42

Calculate chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.1

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 3

5. Mutual interactions Number of isomers: 2

6. Topological molecule polar surface area 50.4

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 288

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain stereocenters of atoms: 0

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidizing agents.

This product has low toxicity, slightly bitter taste and no odor.

It is very active at vulcanization temperature, especially when it is higher than the critical temperature, and has good vulcanization flatness.

Soluble in chloroform, acetone, ethanol, slightly soluble in benzene, insoluble in gasoline and water.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

It can be obtained by the reaction of cyanogen chloride and o-toluidine and then hydrolysis, or by the reaction of o-toluidine and carbon disulfide to form di-o-toluidine thiourea , obtained by desulfurizing with lead oxide in ammonia water.

Purpose

Can be used for natural rubber and diene synthetic rubber.

This product is an important active agent for acidic accelerators, especially thiazole and sulfenamide accelerators. It has a super accelerator effect when used together with accelerator M. Mainly used for thick-walled products, tread rubber, buffer layer, rubber roller covering rubber, etc.