1-Iodopropane 1-Iodopropane

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:107-08-4

MDL number:MFCD00001095

EINECS number:203-460-2

RTECS number:TZ4100000

BRN number:505937

PubChem ID:None

Physical property data

1. Properties: colorless to slightly yellow liquid. ^[1]

2. Melting point (℃): -101^[2]

3. Boiling point (℃): 102.6^[3]

4. Relative density (water = 1): 1.75^[4]

5. Saturated steam Pressure (kPa): 5.72 (20℃)^[5]

6. Heat of combustion (kJ/mol): -2149.8^[6]

7. Critical pressure (MPa): 5.3^[7]

8. Octanol/water partition coefficient: 2.570^[8]

9. Flash point (℃): 44.44^[9]

10. Solubility: slightly soluble in water, miscible in ethanol , ether. ^[10]

11. Relative density (25℃, 4℃): 1.27394

12. Refractive index at room temperature (n²⁵): 1.5028

13. Parameters (J·cm^-3)^0.5: 18.329

14. van der Waals area (cm²·mol^-1): 7.300×10⁹

15. van der Waals volume ( cm³·mol^-1): 53.310

16. The liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -66.0

17. Liquid phase standard hot melt (J·mol^-1·K^-1): 135.1

18. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): -30.3

19. Gas phase standard entropy (J·mol ^-1·K^-1): 338.43

20. Gas phase standard free energy of formation (kJ·mol^-1): – 27.6

Toxicological data

1. Acute toxicity^[11]

LD50: >1800mg/kg (mouse oral)

LC50: 73000mg/m³ (rat inhalation, 30min)

2. Irritation No information available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

Molecular structure data

1. Molar refractive index: 28.91

2. Molar volume (cm³/mol): 96.8

3. Isotonic specific volume (90.2K ): 225.4

4. Surface tension (dyne/cm): 29.3

5. Dielectric constantNumber:

6. Dipole moment (10^-24cm³):

7. Polarizability: 11.46

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.6

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: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 7.2

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

1. Stability^[12] Stable

2. Incompatible substances^[13] Strong oxidizing agent, strong alkali

3. Conditions to avoid contact^[14] Heating

4. Polymerization hazard^[15] No polymerization

5. Decomposition products^[16] Iodination Hydrogen

Storage method

Storage Precautions^[17] Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. Avoid light. The storage temperature should not exceed 37°C. Keep container tightly sealed. They should be stored separately from oxidants and alkalis, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. 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

Obtained from the reaction of n-propanol and phosphorus triiodide. First mix red phosphorus and n-propanol, heat to 80°C on a water bath, then add iodine tablets, maintain the temperature at 85-95°C, and react for 2 hours. After fractionation, the crude product is obtained, and then washed; after drying, fractionation is carried out, and the 102-103.5°C fraction is collected to obtain 1-iodopropane.

Purpose

1. Laboratory reagents. ^[18]