Structural formula

Business number	0253
Molecular formula	C15H11NO
Molecular weight	221.25
label	2,5-diphenyl-1,3-oxazepine 2,5-diphenylazole

• 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:92-71-7

MDL number:MFCD00005306

EINECS number:202-181-3

RTECS number:RP6825000

BRN number:157021

PubChem number:24893888

Physical property data

1. Character:Acicular crystals. Can evaporate slightly with water vapor.

2. Density (g/mL,25/4℃)：1.0940

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

4. Melting point (ºC): 74

5. Boiling point (ºC,Normal pressure):360

6. Boiling point (ºC, 94.7kpa): Undetermined

7. Refractive index:1.6231

8. Flash Point (ºC): ＞150

9. Specific optical 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. Oil and water (octanol/Log value of the partition coefficient of water: undetermined

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

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

19. Solubility:Easily soluble in ethanol and ether, almost insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 65.82

2. Molar volume (m³/mol）：196.0

3. isotonic specific volume (90.2K)：502.1

4. Surface Tension (dyne/cm):43.0

5. Polarizability（10^-24cm³): 26.09

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 231

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

Storage method

This product should be sealed and stored in a cool place.

Synthesis method

will1gBenzoylaminobenzene Ethyl ketone is dissolved in5mlin sulfuric acid, heated over a water bath2min, pour into water, colorless crystals precipitate. Filter, there is petroleum ether (boiling range50-70℃) recrystallized to get2,5-Diphenyloxazole.

Purpose

Scintillation reagent.

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