1-Bromopentane 1-Bromopentane

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:110-53-2

MDL number:MFCD00000267

EINECS number:203-776-0

RTECS number:RZ9770000

BRN number:1730981

PubChem number:24850799

Physical property data

1. Properties: colorless and transparent liquid^[1]

2. Melting point (℃): -95^[2]

3. Boiling point (℃): 130^[3]

4. Relative density (water=1): 1.22^[4]

5. Saturated vapor pressure (kPa): 98.65 (130℃)^[5]

6. Octanol/water partition coefficient: 3.37^[6]

7. Flash point (℃): 31^[7]

8. Solubility: insoluble in water, Soluble in most organic solvents such as ethanol and ether. ^[8]

9. Solubility parameter (J·cm^-3)^0.5：17.729

10.van der Waals area (cm²·mol^-1): 9.600×10⁹

11. van der Waals volume (cm³·mol^-1): 68.990

12. Gas phase standard claims heat (enthalpy) (kJ·mol ^-1): -129.0

13. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -170.2

14. Liquid phase standard hot melt (J·mol^-1·K^-1): 150.7

Toxicological data

1. Acute toxicity^[9]

LD50: 1850mg/kg (rat oral)

LC50 : 47600mg/m³ (rat inhalation, 2h)

2. Irritation No information available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3. Non-biodegradability No information yet

Molecular structure data

1. Molar refractive index: 32.94

2. Molar volume (cm³/mol): 124.2

3. Isotonic specific volume (90.2K ): 283.2

4. Surface tension (dyne/cm): 26.9

5. Polarizability (10^-24cm³): 13.06

Compute chemical data

1.HydrophobicReference value for �� number calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Heavy Number of atoms: 6

8. Surface charge: 0

9. Complexity: 19.9

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^[10] Stable

2. Incompatible substances^[11] Strong oxidizing agent, strong alkali

3. Conditions to avoid contact^[12] Heating

4. Polymerization hazard^[13] No polymerization

5. Decomposition products^[14] Bromination Hydrogen

Storage method

Storage Precautions^[15] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C. Keep container tightly sealed. They should be stored separately from oxidants, alkalis, and food chemicals, 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

1. Preparation method:

Use 210g (48%) hydrobromic acid, 60g concentrated sulfuric acid, 88g (1.0mol) 1-pentanol (2), and 10g concentrated sulfuric acid, refer to the preparation method of 1-bromopropane, and use a fractionating column to evaporate the product , collect the fractions between 127 and 130°C to obtain 135g of 1-bromopentane (1), with a yield of 89%. ^[17]

Purpose

Intermediates for medicines, dyes, spices, etc. ^[16]