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:70-11-1

MDL number:MFCD00000195

EINECS number:200-724-9

RTECS number:None

BRN number:606474

PubChem number:24887194

Physical property data

1. Properties: White needle-like crystals precipitated from ethanol

2. Density (g/mL, 25/4℃): 1.476

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

4. Melting point (ºC): 48-51

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

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6. Boiling point (ºC, 18mmHg): 135

7. Refractive index: 1.709 (15℃)

8. Flash point (ºF): >230

9. Specific rotation (º): Uncertain

10. Autoignition point or ignition temperature (ºC): Uncertain

11. Vapor pressure ( kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Oil-water (octanol/water) partition coefficient relationship Value: Uncertain

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

18. Explosion lower limit (%, V/V): Uncertain

19. Solubility: Easily soluble in ether, benzene and chloroform, soluble in ethanol and hot petroleum ether, insoluble in water

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 44.01

2. Molar volume (cm³/mol): 134.1

3. Isotonic specific volume (90.2K ): 344.5

4. Surface tension (dyne/cm): 43.5

5. Polarizability (10-24cm3): 17.44

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA): 17.1

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 116

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 0

14, Number of uncertain chemical bond stereocenters: 0

15, Number of covalent bond units: 1

Properties and stability

This product is toxic and has strong tear-inducing properties. It can burn when exposed to open fire and emit a large amount of tear-inducing vapor when exposed to high heat.
　

Storage method

This product should be sealed and stored away from light.

Packaged in glass bottles with wooden boxes lined with padding or iron drums. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Store and transport separately from oxidants and edible raw materials. When transporting, load and unload gently to prevent damage to the container.

Synthesis method

Originated from bromination of acetophenone. Add water and benzene into the reaction pot, stir, quickly add bromine at 25°C, slowly raise the temperature to 55-60°C, react for 10-20 minutes, add ice water, cool to 0-5°C, filter, and use for filter cake Wash with ice water and spin dry to obtain bromoacetophenone. The yield is 92%. During the above reaction, a thunderous sound can be emitted from the reaction pot. It is also possible to react acetophenone with bromine dropwise in an ether solvent, and add anhydrous aluminum trichloride to the reaction solution. This method obtains crude product with a yield of 88-96%. In addition, acetophenone and bromine can also be produced by the interaction of acetophenone and bromine in the presence of aluminum oxide, with a yield of 94%.

Purpose

This product is a raw material for organic synthesis and an intermediate for medicines and dyes. In the pharmaceutical industry, it is used to inhibit blood speed, etc., and can be synthesized with thiourea to synthesize α-amino-4-phenylthiazole. Determination of hydroxy acids. Organic Synthesis.

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