N,N’-Diphenylurea N,N’-Diphenylurea

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:102-07-8

MDL number:MFCD00003017

EINECS number:203-003-7

RTECS number:FD9800000

BRN number:782650

PubChem number:24848383

Physical property data

1. Properties: colorless prismatic crystals.

2. Density (g/mL, 25℃): 1.239

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

4. Melting point (ºC): 239-241

5. Boiling point (ºC, normal pressure): 262

6. Boiling point (ºC, kpa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 260

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20ºC): 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) partition coefficient: Undetermined

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

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in glacial acetic acid, ether, slightly soluble in pyridine, very slightly Soluble in water, alcohol, acetone and chloroform.

Toxicological data

1. Acute toxicity: Rat oral LD50: 500mg/kg

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: 65.07

2. Molar volume (cm³/mol): 169.8

3. Isotonic specific volume (90.2K ): 465.4

4. Surface tension (dyne/cm): 56.3

5. Dielectric constant:

6. Dipole moment��10^-24cm³):

7. Polarizability: 25.79

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: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 41.1

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 196

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

Avoid contact with strong oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Originated from the condensation of aniline and urea.

Purpose

It is mainly used as an intermediate of dapsamide, and its chlorosulfonated product can be used as the main raw material of sulfamethoxazole.