4-Isopropylphenol 4-Isopropylphenol
Structural formula
| Business number | 02GP |
|---|---|
| Molecular formula | C9H12O |
| Molecular weight | 136.19 |
| label |
4-(1-methylethyl)-phenol, p-isopropylphenol, Eucalyptol, 1-Hydroxy-4-isopropylbenzene, 4-Hydroxycumene, 1-Hydroxy-4-isopropylbenzene, 4-(1-Methylethyl)-phenol, Australol, p-Isoprophenol |
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 (n20D): 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.
