4-Chloro-2-isopropyl-5-cresol

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:89-68-9

MDL number:MFCD00002326

EINECS number:201-930-1

RTECS number:XP2620000

BRN number:2084453

PubChem number:24855808

Physical property data

1. Properties: white granular powder or crystal.

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (ºC): 62～64℃ (59～61℃).

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

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition Combustion temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Soluble in dilute sodium hydroxide aqueous solution, 1g product is soluble in 0.5ml ethanol, 1.5ml ether, 2ml benzene , 2ml chloroform, about 10ml petroleum ether and 1000ml water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 52.03

2. Molar volume (cm³/mol): 166.1

3. Isotonic specific volume (90.2K ): 410.8

4. Surface tension (dyne/cm): 37.3

5. Polarizability (10-24cm3): 20.63

�Calculate 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: 6

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 147

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

Incompatible with nonionic surfactants. Chlorinated thymol can be used as a topical antifungal agent, mainly in the form of powder spray to treat fungal infections. It has strong irritation to mucous membranes. Its propylene glycol solution has strong antifungal activity.

Storage method

Stored sealed and protected from light.

Synthesis method

None

Purpose

1. Strong fungicide.

2.It can be used as a preservative in cosmetics with a usage content (mass fraction) of 0.1%.