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:92-94-4

MDL number:MFCD00003061

EINECS number:202-205-2

RTECS number:WZ6475000

BRN number:1908447

PubChem number:24869419

Physical property data

1. Character: white scaly crystal

2. Relative density (25℃, 4℃): 0.8790 ^315.6

3. Relative density (20℃, 4℃): 1.06

6. Boiling point (oC, 6kPa): 250

7. Standard heat of combustion (enthalpy) of crystalline phase (kJ·mol^-1): -9246.7

8. Flash point (oC): 207

9. Critical temperature (K): 634.85

10. Critical pressure (MPa): 2.99

11. Critical density (g·cm^-3): 0.316

12. Critical volume (cm³·mol ^-1): 729

13. Critical compression factor: 0.289

14. Eccentricity factor: 0.528

15. Gas phase standard Heat of combustion (enthalpy) (kJ·mol^-1): -9362.6

16. The gas phase standard claims heat (enthalpy) (kJ·mol^-1): 278.7

17. Crystal phase standard claims heat (enthalpy) (kJ·mol^-1): 162.8

18. Solubility: soluble It is slightly soluble in ether and carbon disulfide, extremely insoluble in ethanol and acetic acid.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 75.43

2. Molar volume (cm³/mol): 220.0

3. Isotonic specific volume (90.2K ): 553.9

4. Surface tension (dyne/cm): 40.2

5. Dielectric constant (F/m): 2.85

6. Extreme conversion rate (10^-24cm³): 29.90

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: 0

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 198

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 away from light.

Synthesis method

(1) Acetaminophenyl is obtained by nitration, reduction, and acetylation of biphenyl, and then reacts with dinitrogen trioxide to obtain N-nitrosoacetaminobiphenyl, which is then reacted with benzene. This method has a long process route, cumbersome and complicated operations, low yield (only 8%), high cost, low product quality, and serious equipment corrosion.

(2) It is obtained by separating polyphenylene. Among the by-products of biphenyl production, there are p-diphenylbenzene, o-diphenylbenzene, m-diphenylbenzene, m-triphenylbenzene and other biphenyls. According to their different melting points, boiling points and solubility, they can be produced by sublimation and washing methods.

Purpose

Mainly used as a scintillator, used in the production of plastic particles and plastic flakes, or in the preparation of biphenyl liquid crystals One of the basic intermediates of materials, it is also the basic raw material for the synthesis of antibacterial cyclic peptide (4-carboxy-terphenyl, CTP). 4,4-dicarboxyterphenyl (DCTP) can also be prepared, which is the main raw material for preparing biphenyl polyamide materials.

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