Thiosemicarbazide Thiosemicarbazide

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:79-19-6

MDL number:MFCD00007620

EINECS number:201-184-7

RTECS number:VT4200000

BRN number:506320

PubChem number:24889170

Physical property data

1. Appearance: white crystal or white crystalline powder

2. Melting point (ºC, decomposition): 180~181

3. Solubility: soluble in water and ethanol , needle-like crystals are obtained from water. It is easy to react with aldehydes and ketones to produce specific crystal products; it is also easy to react with carboxylic acids.

Toxicological data

Oral LD50 for mice: 10~15mg/kg, oral LD50 for rats: 19mg/kg.

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 24.63

2. Molar volume (cm³/mol): 66.2

3. Isotonic specific volume (90.2K ): 204.5

4. Surface tension (dyne/cm): 91.0

5. Polarizability (10^-24cm³): 9.76

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -1.2

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 2

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4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 3

6. Topological molecule polar surface area 96.2

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 42.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Thiocarbazone is a poison, and preparations containing thiosemicarbazone are toxic. The oral LC50 for mice is 10 to 15 mg/kg, and the oral LD50 for rats is 19 mgkg. Production equipment should be sealed and operators should wear protective equipment.
　

Storage method

This product should be kept sealed and dry.�

This product is packed in corrugated cartons lined with polyethylene bags. 10kg per box. Store and transport according to regulations on toxic chemicals.

Synthesis method

It is produced by heating reaction using thiourea and hydrazine hydrate as raw materials.

2.ColdAdd 31% to 36% hydrochloric acid to 30% under cooling conditions In the hydrazine hydrate solution, make the pH value of the solution about 3, add an excess of 98% ammonium thiocyanate solution while stirring, control the temperature below 30°C, add a small amount of acetone, heat and reflux for 4 to 5 hours, and carry out the reaction:

After the reaction, cool and filter, wash the crystal with a small amount of 5% dilute sodium hydroxide solution to remove dithiourea, then wash with a small amount of water, and perform recrystallization and purification with a water-ethanol solution.

Purpose

1. Copper complexing agent. Precipitating agent for determination of chromium. Reagents for the determination of certain metals, sugars, aldehydes, and ketones. Preparation of rat poison.

2. Used as a cooperating masking agent, such as masking Cu²⁺ and Hg when measuring cadmium, zinc, etc. by EDTA method ²⁺ ions.

3. Used in the synthesis of anti-tuberculosis drugs thiosemicarbazide and sulfonamide drugs, as well as pesticide intermediates (rodenticides, thiadiazole fungicides), rubber additives and synthetic resin additives wait.