1-Phenylsemicarbazide 1-Phenylsemicarbazide

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:103-03-7

MDL number:MFCD00007942

EINECS number:203-072-3

RTECS number:FD0575000

BRN number:743311

PubChem number:24854767

Physical property data

1. Properties: flaky crystals, the crude product is gray solid

2. Density (g/mL, 25℃): Undetermined

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

4. Melting point (ºC): 171-174

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

6. Boiling point (ºC, mmHg): Undetermined

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 (mmHg, 20ºC) : 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. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

18. Explosion lower limit (%, V/V): Undetermined

19 . Solubility: Easily soluble in hot water, ethanol, methanol, and acetone, but insoluble in cold water, ether, and benzene.

Toxicological data

1. Acute toxicity: mouse peritoneal cavity LD50: 198mg/kg; 2. Chronic toxicity/carcinogenicity: mouse oral TDLo: 394mg/kg/62W-C; 3. Mutagenicity: DNA repair test: bacteria-large intestine Bacillus, 250μg/well;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 43.02

2. Molar volume (cm³/mol): 118.5

3. Isotonic specific volume (90.2K ): 328.2

4. Surface tension (dyne/cm): 58.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 17.05

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 67.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 132

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12.��Determine the number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters: 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. 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

The preparation method is to react with phenylhydrazine and urea as raw materials. Add 136kg phenylhydrazine hydrochloride, 98kg urea and 240L water to the 1000L reaction kettle. Stir evenly and raise the temperature to above 100°C for condensation reaction. After 6 hours of reaction, add 280L of water, cool to 5°C, and filter to obtain 1-phenyl semicarbazide, with a content of more than 95% and a yield of more than 93%.

Purpose

1-Phenyl-1,2,4-triazoleol is used as an intermediate in the synthesis of organophosphorus pesticide triazophos. In addition, it is also used in the manufacture of antipyretic agents in the pharmaceutical industry.