4-Isopropylphenol 4-Isopropylphenol

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:99-89-8

MDL number:MFCD00002372

EINECS number:202-798-8

RTECS number:SL5950000

BRN number:1363564

PubChem number:24881681

Physical property data

1. Properties: White needle-like crystals.

2. Density (g/mL, 25℃): 0.98

3. Relative density (20℃, 4℃): 0.990

4. Melting point (ºC): 62.1

5. Boiling point (ºC, normal pressure): 230

6. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -4990.7

7. Normal temperature refractive index _(n²⁰_D): 1.5229

8. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -5047.2

9. Gas phase standard claimed heat (enthalpy) (kJ·mol ^-1): -209.4

10. The liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -265.9

11. Vapor pressure (mmHg, 20 ºC): Undetermined

12. Saturated vapor pressure (kPa, 67ºC): 0.13

13. Crystalline phase standard combustion Heat (enthalpy) (kJ·mol^-1): -4976.9

14. The crystal phase standard claims heat (enthalpy) (kJ·mol^-1): -279.7

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Slightly soluble in water, easily soluble in ethanol and ether.

Toxicological data

Acute toxicity: Mouse oral LD50: 875mg/kg; Mouse peritoneal cavity LDL0: 250mg/kg; Mouse intravenous injection LD50: 40mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 42.31

2. Molar volume (cm³/mol): 137.9

3. Isotonic specific volume (90.2K): 337.3

4. Surface tension (dyne/cm): 35.7

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.77

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: 2

6. Topological molecule polar surface area 20.2

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

1. Exist in smoke.

Storage method

Avoid contact with oxidants, acid anhydrides, and acid chlorides.

Synthesis method

None yet

Purpose

Used in organic synthesis.