Amitrole

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:61-82-5

MDL number:MFCD00005230

EINECS number:200-521-5

RTECS number:XZ3850000

BRN number:107687

PubChem number:24891312

Physical property data

1. Properties: White crystalline powder.

2. Density (g/mL, 25/4℃): 1.138

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

4. Melting point (ºC): 157～159

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

6. Boiling point (ºC, 5.2kPa): Undetermined Determined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturation Vapor pressure (kPa, 60ºC): 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) partition coefficient: Undetermined

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

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

19. Solubility: soluble in water, methanol, ethanol and chloroform , insoluble in ether and acetone.

Toxicological data

Acute toxicity: Rat oral LD50: 1100 mg/kg

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 21.10

2. Molar volume (cm³/mol): 56.4

3. Isotonic specific volume (90.2K): 181.0

4. Surface tension (dyne/cm): 105.4

5. Polarizability (10^-24cm³): 8.36

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.4

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

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4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 5

6. Topological molecular polar surface area 67.6

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 44.8

10 .The number of isotope atoms: 0

11. The number of determined atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

This product should be kept sealed.

Synthesis method

It is obtained by cyclization of hydrazine hydrate, cyanamide and formic acid; or it is obtained by the reaction of aminoguanidine bicarbonate and formic acid, and then heated and cyclized; it can also be obtained by cyclizing guanidine nitrate at a temperature of 5-15℃ It reacted with acetic acid for 8 hours, then reacted with oxalic acid, and finally cyclized and refluxed for 5 hours.

Low toxicity, LD50 (rat, oral) 1100~2500mg/kg.

1. It is prepared by reacting aminoguanidine method with formic acid. The reaction formula is as follows:

2. Cyanamide-hydrazine method is produced by the reaction of cyanamide, hydrazine hydrate and formic acid. The reaction formula is as follows:

Purpose

Non-selective herbicide. Pesticide analysis standard samples.