1,3-Diisopropylbenzene 1,3-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:99-62-7

MDL number:MFCD00008889

EINECS number:202-773-1

RTECS number:CZ6334000

BRN number:1905828

PubChem number:24863973

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 0.856

3. Liquid phase standard hot melt (J·mol^-1·K^-1): 299.3

4. Melting point (ºC): -63.1

5. Boiling point (ºC, normal pressure): 203.2

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.4883

8. Flash point (ºC): 76

9 . Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): 449

11. Solubility parameter (J·cm^{– 3})^0.5: 16.578

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/water) Log value of distribution coefficient: Undetermined

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

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: rat oral LD50: 7400mg/kg; rat route unknown LD50: 8630mg/kg; mouse oral LD50: 3100mg/kg; mouse peritoneal cavity LD50: 1650mg/kg; mice Passing unknown LD50 : 3100mg/kg; 2. Other multiple dose toxicity: rat oral TDLo: 45500μg/kg/26W-I;nbsp; TCLo inhaled by rats: 1mg/m3/5H/22W-I; TCLo inhaled by rabbits: 1mg/m3/5H/22W-I; 3. Reproductive toxicity: TCLo inhaled by rats at 22 weeks of pregnancy: 200μg/m3/5HSEX /DURATION;

Ecological data

This substance is slightly hazardous to water.

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: 110

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. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None yet

Purpose

None yet