5-mercapto-1-phenyl-tetrazole

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:86-93-1

MDL number:MFCD00003129

EINECS number:201-710-5

RTECS number:XF7700000

BRN number:139068

PubChem number:24898401

Physical property data

1. Character: white crystal

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (ºC): 145℃ (decomposition)

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

6. Boiling point (ºC, 5.2kPa): 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 (kPa, 25ºC): Undetermined

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

19. Solubility: soluble in ethanol, chloroform, carbon tetrachloride

Toxicological data

LD/LC50 values ​​related to classification

Oral LD50 1750mg/kg (mus)

4000mg/kg (rat)

Main irritation Sexual Effects:

On skin: May cause inflammation.

On eyes: May cause irritation.

Sensitization: No known sensitizing effects.

Ecological data

General remarks

Water hazard level 1 (German regulations) (self-assessment via list) This substance is slightly hazardous to water.

Do not allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems.

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 50.14

2.�� Molar volume (cm³/mol): 121.7

3. Isotonic specific volume (90.2K): 337.2

4. Surface tension (dyne/ cm): 58.8

5. Polarizability (10^-24cm³): 19.88

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 3

6. Topological molecule polar surface area 72.1

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 210

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

None yet

Storage method

This product should be kept sealed, dry and protected from light.

Synthesis method

Obtained from the reaction of phenyl isothiocyanate and sodium azide. Stir and mix 150ml of water, 67.5g of phenyl isothiocyanate and 9.8g of sodium azide, and reflux until the mixture becomes clear, which will take about 5-6 hours. After cooling, filter to obtain 1-Phenyl-1H-tetrazole-5-thiol sodium salt (15052-19-4). Acidify the sodium salt (filtrate) with hydrochloric acid. When the pH value reaches 2, a white solid precipitates. Filter out the crystals, wash with water, and dry to obtain a crude product; recrystallize with dilute ethanol to obtain the finished product with a yield of more than 90%.

Purpose

This product is a photographic anti-dusting agent and is also used as an intermediate for reagents and anthelmintic drugs.