4-Isopropylaniline 4-Isopropylaniline

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:99-88-7

MDL number:MFCD00007900

EINECS number:202-797-2

RTECS number:None

BRN number:1930544

PubChem number:24881463

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25℃): 0.989

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

4. Melting point (ºC): -63

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

6. Boiling point (ºC, 45mmHg): 226-227

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7. Refractive index: 1.543

8. Flash point (ºC): 92

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20.2ºC): Not determined

12. Saturated vapor pressure (kPa , 25ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15 . Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Soluble in organic solvents such as alcohol and benzene, insoluble in water.

Toxicological data

None yet

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 44.67

2. Molar volume (cm³/mol): 141.7

3. Isotonic specific volume (90.2K ): 348.1

4. Surface tension (dyne/cm): 36.3

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 17.71

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 90.9

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

Avoid contact with strong oxygenAgent exposure.

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. 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

The preparation method is to use 4-nitrocumene for reduction, which can be reduced with iron powder. It is best to use catalytic hydrogenation to reduce pollution.

Purpose

Used as an intermediate for the synthesis of herbicide isoproturon.