1,4-Dichlorobutane 1,4-Dichlorobutane

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:110-56-5

MDL number:MFCD00001011

EINECS number:203-778-1

RTECS number:None

BRN number:635673

PubChem number:24853989

Physical property data

1. Properties: colorless and transparent liquid with aromatic odor. ^[1]

2. Melting point (℃): -38^[2]

3. Boiling point (℃): 161~163^[3]

4. Relative density (water=1): 1.16^[4]

5. Relative vapor density (air=1): 4.4^[5]

6. Saturated vapor pressure (kPa): 0.53 (20℃)^[6]

7. Critical pressure (MPa): 3.61^[7]

8. Octanol/water partition coefficient: 2.81^[8]

9. Flash point (℃): 40^[9]

10. Ignition temperature (℃): 220 ^[10]

11. Explosion upper limit (%): 8.9^[11]

12. Explosion lower limit (%): 1.8^[12]

13. Solubility: Insoluble in water, soluble in most organic solvents. ^[13]

14. Refractive index at room temperature (n²⁵): 1.4522

15. Relative density (25℃, 4℃): 1.1353

16. Solubility parameter (J·cm^-3)^0.5: 19.570

17. van der Waals area (cm²·mol^-1): 9.000×10⁹

18. van der Waals Volume (cm³·mol^-1): 64.160

Toxicological data

1. Acute toxicity No data available

2. Irritation No data available

Ecological data

1. Ecotoxicity No information available

2. Biodegradability No information available

3 .Non-biodegradability No information available

Molecular structure data

1. Molar refractive index: 30.27

2. Molar volume (cm³/mol): 117.3

3. Isotonic specific volume (90.2K ): 268.1

4. Surface tension (dyne/cm): 27.2

5. Polarizability (10^-24cm³): 12.00

Compute chemical data

1. Reference value for hydrophobic parameter 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. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 17.5

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12.The number of uncertain stereocenters of atoms: 0

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. It is flammable. It is flammable when exposed to open flames or high heat. It can release highly toxic phosgene when decomposed by heat.

2. Stability^[14] Stable

3. Incompatible substances^[15] Strong oxidizing agent, strong alkali

4. Conditions to avoid contact^[16] Heating

5. Polymerization hazard^[17] No polymerization

6. Decomposition products^[18] Hydrogen chloride, phosgene

Storage method

Storage Precautions^[19] Stored 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 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

1. Obtained from the reaction of chlorobutane and chlorine.

2. Obtained from the reaction of tetrahydrofuran and hydrochloric acid.

Purpose

1. Used as raw materials and solvents for organic synthesis. Used in the synthesis of adiponitrile, the drug Kebiqing, etc.

2. Used as an intermediate in organic synthesis. ^[20]