Phenylthiourea Phenylthiourea

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:103-85-5

MDL number:MFCD00004933

EINECS number:203-151-2

RTECS number:YU1400000

BRN number:907309

PubChem number:24898735

Physical property data

1. Properties: White needle-like crystals.

2. Density (g/mL, 20℃): 1.300

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

4. Melting point (ºC): 145-150

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

6. Boiling point (ºC, kPa): 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, 20.2ºC): 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: Easily soluble in ethanol, soluble in 400 parts of cold water , 17 parts in hot water.

Toxicological data

1. Acute toxicity: Rat oral LD50: 3mg/kg; Rat peritoneal cavity LD50: 5mg/kg; Mouse oral LD50: 10mg/kg; Mouse peritoneal cavity LD50: 25mg/kg; Rabbit oral LD50: 40mg/kg; 2. Biopharmaceuticals�Toxicity: Oral TDLo in mice 1-21 days after conception: 168mg/kgSEX/DURATION; 3. Mutagenicity: DNA damage test: rat liver, 8mmol/L;

Ecological data

General remarks

Do not allow this product to come into contact with groundwater, watercourses or sewage systems

Water hazard class 2 (German regulations) (self-assessment via list) This substance is hazardous to water Extremely harmful.

Even small amounts of product seeping into the ground can pose a hazard to drinking water.

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

Molecular structure data

1. Molar refractive index: 46.68

2. Molar volume (cm³/mol): 117.5

3. Isotonic specific volume (90.2K ): 341.7

4. Surface tension (dyne/cm): 71.4

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.50

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 3

6. Topological molecule polar surface area 70.1

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 119

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

1. Avoid contact with oxides, acids, and alkalis.

2.Eating, inhaling, entering the eyes, and being absorbed by skin contact will cause harm. Suitable protective clothing should be worn to avoid skin and eye contact. Combustion of this product produces irritating, corrosive and/or toxic gases.

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, acidic substances and alkali metals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills. 2.Store in a cool, ventilated place and in an airtight container. Transportation must be labeled as “drugs” and transportation by air and rail is limited.

Synthesis method

It is obtained by the addition reaction of aniline with sulfuric acid and then with sodium thiocyanide.

1. The sodium thiocyanide method first forms a salt with sulfuric acid and then performs an addition reaction with sodium thiocyanate. The reaction formula is as follows:

2. The diphenylthiourea method uses aniline and carbon disulfide to produce diphenylthiourea, which is then acidified and ammoniated. The reaction formula is as follows:

Purpose

Used to produce 2-aminobenzothiazole, 3-methylbenzothiazole hydrazone and other dye intermediates. Also used as analytical reagents.