1-Bromo-2-styrene β-Bromo styrene

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:103-64-0

MDL number:MFCD00000185

EINECS number:203-131-3

RTECS number:WL3850000

BRN number:2038495

PubChem number:24849679

Physical property data

1. Properties: slightly yellow liquid. A mixture of cis and trans isomers. Has an aromatic smell.

2. Density (g/mL, 25/4℃): trans 1.4269, cis 1.4322

3. Melting point (ºC): trans 7℃, cis- 7～-6℃

4. Boiling point (ºC): trans 219℃ (a small amount of decomposition), 108℃ (2.67kPa), cis 55～56℃ (0.27kPa)

5. Refractive index: trans 1.6049, cis 1.5990

6. Flash point (ºC): 79

7. Solubility: Dissolved in 4 parts of 90% ethanol . Insoluble in water. Easy to aggregate.

Toxicological data

Acute toxicity: Rat oral LD50: 1250mg/kg

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 45.24

2. Molar volume (cm³/mol): 127.0

3. Isotonic specific volume (90.2K ): 322.5

4. Surface tension (dyne/cm): 41.5

5. Dielectric constant:

6. Dipole moment: 17.93

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Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.9

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:

6. Topological molecular polar surface area (TPSA): 0

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 90.7

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 Number: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidants and heat.

Light yellow liquid. Has frangipani aroma.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Originated from bromide of cinnamic acid. Add bromine to cinnamic acid to generate dibromocinnamic acid, then add sodium carbonate and undergo steam distillation to simultaneously remove CO2 and HBr to generate bromothyraxene. The yield is about 80%.

Purpose

Used as a spice intermediate, suitable for formulating floral essences. Not suitable for consumption.