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.