2-Bromoethylbenzene (2-Bromoethyl)benzene

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:103-63-9

MDL number:MFCD00000240

EINECS number:203-130-8

RTECS number:CY9032000

BRN number:507487

PubChem ID:None

Physical property data

1. Properties: liquid.

2. Density (g/mL, 25/4℃): 1.366

3. Relative density (25℃, 4℃): 1.3587

4 . Melting point (ºC): -55.9

5. Boiling point (ºC, normal pressure): 217.5

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

7. Refractive index: 1.5473

8. Flash point (ºC): 71

9. Specific rotation (º): Undetermined

10 . Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

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. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

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

19. Solubility: Miscible with most organic solvents, slightly soluble in water.

Toxicological data

Acute toxicity: Rat oral LD50: 811mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 43.53

2. Molar volume (cm³/mol): 135.4

3. Isotonic specific volume (90.2K ): 336.0

4. Surface tension (dyne/cm): 37.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 17.25

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: 9

8. Surface charge: 0

9. Complexity: 65

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

Avoid contact with strong oxidizing agents.

Storage method

Synthesis method

Obtained from the reaction of phenylethyl alcohol and hydrogen bromide. Heat phenyl alcohol to 110°C, slowly introduce hydrogen bromide, and reflux the reaction. After the reaction is completed, cool and wash with water, 10% sodium carbonate solution, and water in sequence. Dry with anhydrous potassium carbonate and fractionate under reduced pressure to collect the 97-99°C (2.0kPa) fraction with a yield of over 90%.

Purpose

Used as pharmaceutical and pesticide intermediates