1,2,3-Triphenylguanidine 1,2,3-Triphenylguanidine

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:101-01-9

MDL number:MFCD00020648

EINECS number:202-907-9

RTECS number:MF6825000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: white prismatic crystalline powder. Tasteless.

2. Density (g/mL, 25℃): 1.16

3. Relative vapor density (g/mL, air=1): 3.2

4. Melting point (ºC): 146-147

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 4.0KPa): Undetermined

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7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg,ºC): Not determined

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. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/ V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in ethanol and dilute acid, insoluble in water.

Toxicological data

Acute toxicity: Oral LDLo in rats: 250mg/kg; Intravenous LD50 in mice: 56mg/kg; Oral LDLo in mammals: 350mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 91.62

2. Molar volume (cm³/mol): 267.0

3. Isotonic specific volume (90.2K ): 682.8

4. Surface tension (dyne/cm): 42.7

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 36.32

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.3

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds�:5

5. Number of tautomers: None

6. Topological molecule polar surface area 36.4

7. Number of heavy atoms: 22

8. Surface charge: 0

9. Complexity: 313

10. Number of isotope atoms: 0

11. Determine the atoms Number of stereocenters: 0

12. Uncertain number of stereocenters of atoms: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidizing agents. ​

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Packaging requires sealing. should be kept away from oxidizer, do not store together. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Prepared by adding carbon dioxide to aniline and phosphorus trichloride.

Purpose

Fine chemical raw materials, pharmaceutical intermediates; rubber accelerators.