1,4-Diisopropylbenzene 1,4-Diisopropylbenzene

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:100-18-5

MDL number:MFCD00008892

EINECS number:202-826-9

RTECS number:CZ6360000

BRN number:1854739

PubChem number:24863977

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 0.8568

3. Relative vapor density (g/mL, air=1): 5.6

4. Melting point (ºC): -17

5. Boiling point (ºC, normal pressure): 210.3

6. Liquid phase standard hot melt (J·mol^-1 ·K^-1): 314.5

7. Refractive index (n²⁰): 1.4898

8 . Flash point (ºC): 76

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 20ºC): 0.25

12. Solubility parameter (J·cm^-3)^0.5: 16.930

13. van der Waals area (cm²·mol^-1): 1.404×10¹⁰

14. van der Waals volume (cm³·mol^-1): 101.000

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

Acute toxicity: Unknown via rat LD50: 11540mg/kg; Mouse oral LD50: 3400mg/kg; Mouse peritoneal cavity LD50: 1650mg/kg;Unknown LD50 in mice: 7980mg/kg;

Ecological data

This substance may be harmful to the environment. It is recommended not to let it enter the environment. It may cause pollution to water bodies and the atmosphere.

Molecular structure data

1. Molar refractive index: 54.62

2. Molar volume (cm³/mol): 189.5

3. Isotonic specific volume (90.2K ): 437.3

4. Surface tension (dyne/cm): 28.3

5. Dielectric constant: 2.30

6. Dipole moment (10^-24cm³):

7. Polarizability: 21.65

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: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 100

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

Avoid contact with strong oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None yet

Purpose

Used in organic synthesis.