1-Chloro-3-methylbutane 1-Chloro-3-methylbutane

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:107-84-6

MDL number:MFCD00013693

EINECS number:203-525-5

RTECS number:None

BRN number:1730988

PubChem ID:None

Physical property data

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

2. Melting point (℃): -104^[2]

3. Boiling point (℃): 100^[3]

4. Relative density (water=1): 0.893^[4]

5. Relative vapor density (air=1): 3.67^[5]

6. Octanol/water partition coefficient: 2.98 ^[6]

7. Flash point (℃): <21^[7]

8. Explosion limit (%): 7.4 ^[8]

9. Lower explosion limit (%): 1.5^[9]

10. Solubility: slightly soluble Soluble in water, soluble in most organic solvents such as ethanol and ether. ^[10]

11. Refractive index at room temperature (n²⁵): 1.4063

12. Gas phase standard claims heat (enthalpy )( kJ·mol^-1): -179.2

13. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -216.0

14. Liquid phase standard hot melt (J·mol^-1·K^-1): 138.4

15. Solubility parameter (J·cm^-3)^0.5: 16.526

16. van der Waals area (cm² sup>·mol^-1): 9.320×10⁹

17. van der Waals volume (cm³· mol^-1): 66.210

Toxicological data

Steam is irritating to eyes and skin.

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 30.02

2. Molar volume (cm³/mol): 122.8

3. Isotonic specific volume (90.2K ): 266.9

4. Surface tension (dyne/cm): 22.2

5. Polarizability: 11.90

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 25.1

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. Will react with oxidants. When exposed to open fire and high heat, it can easily cause combustion and decompose to release toxic gases.

2. Stability^[11] Stability

3. Incompatible substances^[12] Strong oxidizing agent, strong alkali

4. Conditions to avoid contact^[13] Heating

5. Polymerization hazard^[14] No polymerization

6. Decomposition products^[15] Hydrogen chloride

Storage method

Storage Precautions^[16] 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

None

Purpose

Used in the manufacture of organic compounds, and as a solvent for nitrocellulose, paint, etc. ^[17]