4-bibenzoic acid

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:92-92-2

MDL number:MFCD00002553

EINECS number:202-203-1

RTECS number:DV1925100

BRN number:973519

PubChem number:24891723

Physical property data

1. Character:Colorless needle crystal-like.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 228

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

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

7. Refractive Index: Undetermined

8. Flashpoint (ºC): Undetermined

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 partition coefficient (water): undetermined

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

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

19.Solubility:Soluble in ethanol, ether and benzene, slightly soluble in hot water, insoluble in cold water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 57.77

2. Molar Volume (m³/mol): 167.2

3. isotonic specific volume (90.2K):442.7

4. Surface Tension (dyne/cm):49.1

5. Polarizability（10^-24cm³):22.90

Compute chemical data

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

2. Number of hydrogen bond donors: 1

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 37.3

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 211

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

It is obtained by reacting biphenyl with chloroacetyl and then oxidizing it with potassium permanganate. Dissolve biphenyl in benzene, slowly add anhydrous aluminum trichloride while stirring, and add chloroacetyl dropwise while slightly boiling. After adding, continue to keep warm and stir 2h. Recover the benzene until it is completely exhausted, and pour the reactant into ice water while it is hot for crystallization. Take the crystal and potassium permanganate in 90℃Following reaction, filter, neutralize with hydrochloric acid to pH is 2, and the crude product is obtained. It is then refined through ethanol recrystallization and acid-base precipitation to obtain 4-phenylbenzoic acid.

Purpose

Organic synthesis .

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