Structural formula

Business number	02AQ
Molecular formula	C3H6Br2O
Molecular weight	217.89
label	1,3-dibromoisopropanol, 1,3-Dibromo-2-hydroxypropane, 1,3-Dibromo-2-hydroxypropane, 1,3-Dibromo-isopropylalcohol, Multifunctional solvents, Raw materials for organic synthesis

• 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:96-21-9

MDL number:MFCD00000216

EINECS number:202-489-8

RTECS number:UB0200000

BRN number:None

PubChem number:24863033

Physical property data

1. Properties: colorless oily liquid with special odor.

2. Density (g/mL, 25/4℃): 2.1202

3. Boiling point (oC, normal pressure): 219 (partially decomposed)

4. Boiling point (oC, 5kPa): 124

5. Boiling point (oC, 0.9kPa): 82~83

6. Refractive index (25oC): 1.5495

7. Flash point (oC): 46

8. Solubility: soluble in alcohol and ether, insoluble in water.

9. Relative density (20℃, 4℃): 2.1364

10. Refractive index at room temperature (n²⁰): 1.5531

Toxicological data

1. Acute toxicity: Mouse intraperitoneal LD50: 150mg/kg;

2. Mutagenicity: Microbial Salmonella typhimurium mutation: 100μmol/plate; Cellular DNA inhibition: 1600μmol/L;

Ecological data

None

Molecular structure data

1. Molar refractive index: 32.90

2. Molar volume (cm³/mol): 102.3

3. Isotonic specific volume (90.2K ): 269.8

4. Surface tension (dyne/cm): 48.4

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 13.04

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.1

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 28

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 stereocentersNumber of ? bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Irritating. It will oxidize and turn yellow if left in the air for a long time.

Storage method

None

Synthesis method

Obtained from the reaction of glycerol with red phosphorus and bromine. Mix glycerol and red phosphorus evenly, add bromine dropwise while stirring, and cause an exothermic reaction with a temperature of about 80°C. After adding the bromine, leave it overnight and distill under reduced pressure. The distillate is washed twice with 10% sea wave, dried with anhydrous sodium carbonate, filtered off the desiccant and then fractionated. The 110-112°C (2.66kPa) fraction is collected. Finished product.

Purpose

Used as solvent and organic synthesis intermediate.

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