Phenylurea Phenylurea

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:64-10-8

MDL number:MFCD00007944

EINECS number:200-576-5

RTECS number:YU0650000

BRN number:1934615

PubChem number:24898443

Physical property data

1. Properties: colorless needle-like crystals

2. Density (g/mL, 25/4℃): 1.302

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

4. Melting point (ºC): 145-147 (decomposition)

5. Boiling point (ºC, normal pressure): 238

6. Boiling point (ºC, 5.2kPa): Uncertain

7. Refractive index: Uncertain

8. Flash point (ºC): 238

9. Specific optical rotation (º): Uncertain

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

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

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14 . Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Log value of oil-water (octanol/water) partition coefficient: Uncertain

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

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

19 . Solubility: Soluble in hot water, hot alcohol, ether, ethyl acetate and acetic acid

Toxicological data

Acute toxicity: rat oral LD50: 2 mg/kg; mouse oral LD50: 1580 mg/kg; mouse abdominal LD50: 1060 mg/kg;

Ecological data

General remarks

Water hazard level 1 (German regulations) (self-assessment via list) This substance is extremely 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: 39.42

2. Molar volume (cm³/mol): 109.6

3. Isotonic specific volume (90.2K): 300.2

4. Surface tension (dyne/cm): 56.1

5. Polarizability (10^-24cm³): 15.63

Compute chemical data

1.  Hydrophobic parameter calculation reference value (XlogP): 0.8

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 molecular polar surface area (TPSA): 55.1

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. The number of uncertain stereocenters of chemical bonds: 0

15. The number of covalent bonding units: 1

Properties and stability

None yet

Storage method

This product should be sealed and stored in a cool, dry place away from light. ​

Synthesis method

Derived from the reaction of aniline and urea. Put urea, hydrochloric acid and aniline into the reaction pot, heat and stir, reflux at 100-104°C for 1 hour, complete the reaction, add water, stir, cool, filter, wash the filter cake with water, and dry to obtain the finished product.

Purpose

Used in organic synthesis.