4-Chloro-2-isopropyl-5-cresol
Structural formula
| Business number | 0214 |
|---|---|
| Molecular formula | C10H13ClO |
| Molecular weight | 184.66 |
| label |
2-Methyl-3-chloro-5-isopropylphenol, 4-Chlorothymol, Chlorothymol, 4-Chloro-5-methyl-2-(1-methylethyl)phenol, fungicides, preservatives |
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%.