1-Bromo-2-styrene β-Bromo styrene
Structural formula
| Business number | 02NX |
|---|---|
| Molecular formula | C8H7Br |
| Molecular weight | 183.05 |
| label |
Bromothreylene, brominated styrene, 1-bromo-2-styrene, Allyl bromide Styrax, Bromo styrene, artificial flavors |
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.
