4-bromobiphenyl – Pu catalyst

Structural formula

Business number	0250
Molecular formula	C12H9Br
Molecular weight	233
label	None

Numbering system

CAS number:92-66-0

MDL number:MFCD00000100

EINECS number:202-176-6

RTECS number:DV1750100

BRN number:1907453

PubChem number:24862807

Physical property data

1. Properties: Colorless flaky crystals. Slightly aromatic smell.

2. Density (g/mL, 25/4℃): 0.9327

3. Gas phase standard entropy (J·mol^-1·K^-1): 440.2

4. Melting point (ºC): 191..5

5. Boiling point (ºC, normal pressure): 310

6. Gas phase standard hot melt (J·mol^-1·K^-1): 186.5

7. Refractive index: Not available Determined

8. Flash point (ºC): 144

9. Specific 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. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

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

19. Solubility: Soluble in ethanol, ether, carbon disulfide, benzene, carbon tetrachloride and acetone, slightly soluble in acetic acid, insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 58.53

2. Molar volume (cm³/mol): 170.9

3. Isotonic specific volume (90.2K ): 431.1

4. Surface tension (dyne/cm): 40.4

5. Polarizability (10-24cm3): 23.20

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: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 141

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

It is obtained from p-bromoaniline through the following reaction. Cool water, p-bromoaniline and concentrated hydrochloric acid together, keep it at 0-5°C, slowly add sodium nitrite aqueous solution, and carry out diazotization until the starch potassium iodide test paper turns blue, and filter out the clear diazo liquid. Add benzene to the diazo liquid and stir at 5-10°C for half an hour. At the same time, slowly add sodium hydroxide solution dropwise. After the addition, continue stirring for 3 hours, and then stir at room temperature for 45 hours. Separate the benzene layer, wash it with water, steam out the benzene and conduct vacuum distillation. Collect the 170-175°C (1.06kPa) fraction and recrystallize it with ethanol to obtain a finished product with a melting point of 90°C.

Purpose

Used in organic synthesis. Pharmaceutical intermediates.