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89-68-9

Basic Information
CAS No.: 89-68-9
Name: 4-CHLORO-2-ISOPROPYL-5-METHYLPHENOL
Article Data: 23
Molecular Structure:
Molecular Structure of 89-68-9 (4-CHLORO-2-ISOPROPYL-5-METHYLPHENOL)
Formula: C10H13 Cl O
Molecular Weight: 184.666
Synonyms: Thymol,6-chloro- (6CI,7CI,8CI); 2-Isopropyl-4-chloro-5-methylphenol;4-Chloro-2-isopropyl-5-methylphenol; 4-Chloro-6-isopropyl-3-methylphenol;6-Chlorothymol; Chlorothymol; Chlorthymol; NSC 406261; NSC 4964
EINECS: 201-930-1
Density: 1.111 g/cm3
Melting Point: 60-62 °C(lit.)
Boiling Point: 259-263°C
Flash Point: 109.5 °C
Solubility: negligible
Appearance: white crystals or powder
Hazard Symbols:
Risk Codes: 36/37/38
Safety: Moderately toxic by subcutaneous route. When heated to decomposition it emits toxic vapors of Cl.
PSA: 20.23000
LogP: 3.47740
Synthetic route
89-83-8

thymol

89-68-9

4-chloro-2-isopropyl-5-methylphenol

Conditions
ConditionsYield
With oxygen; lithium chloride; copper dichloride In acetic acid at 80℃; for 6h; regioselective reaction;98%
With oxygen; lithium chloride; copper dichloride In acetic acid at 80℃; under 760.051 Torr; for 4h;87%
With sulfuryl dichloride In tetrachloromethane at 0 - 20℃; for 0.75h;79%
5411-11-0

(4-chloro-2-isopropyl-5-methyl-phenoxy)-acetic acid

89-68-9

4-chloro-2-isopropyl-5-methylphenol

Conditions
ConditionsYield
Stage #1: (4-chloro-2-isopropyl-5-methyl-phenoxy)-acetic acid With triethylamine In N,N-dimethyl-formamide; toluene for 3h; Curtius rearrangement; Heating;
Stage #2: With potassium hydroxide; glycerol In ethanol; N,N-dimethyl-formamide; toluene for 2h; Heating; Further stages.;
98%
89-83-8

thymol

A

89-68-9

4-chloro-2-isopropyl-5-methylphenol

B

7408-66-4

2-chloro-6-isopropyl-3-methylphenol

Conditions
ConditionsYield
With N-chloro-succinimide; 1-(3,5-bis(trifluoromethyl)phenyl)-3-((1S,2S)-2-(mesitylselanyl)-2,3-dihydro-1H-inden-1-yl)thiourea In chloroform-d1 at 20℃; for 12h; regioselective reaction;A n/a
B 37%
With 2-chloro-5,5-dimethyl-1,3-cyclohexanedione; dihydrogen peroxide; sodium chloride In aq. buffer at 25℃; pH=2.75; Concentration; Time; Temperature; pH-value; Electrochemical reaction; Enzymatic reaction;
59-50-7

4-Chloro-3-methylphenol

89-68-9

4-chloro-2-isopropyl-5-methylphenol

Conditions
ConditionsYield
With Fuller's Earth at 140 - 160℃;
59-50-7

4-Chloro-3-methylphenol

75-29-6

isopropyl chloride

89-68-9

4-chloro-2-isopropyl-5-methylphenol

Conditions
ConditionsYield
With zinc(II) chloride at 80 - 90℃;
59-50-7

4-Chloro-3-methylphenol

108-20-3

di-isopropyl ether

89-68-9

4-chloro-2-isopropyl-5-methylphenol

Conditions
ConditionsYield
With Fuller's Earth at 160 - 185℃;
507-40-4

tert-butylhypochlorite

89-83-8

thymol

89-68-9

4-chloro-2-isopropyl-5-methylphenol

Conditions
ConditionsYield
With tetrachloromethane
1128-28-5

4-aminothymol

89-68-9

4-chloro-2-isopropyl-5-methylphenol

Conditions
ConditionsYield
With sulfuric acid; zinc(II) sulfate at 0℃; Diazotization.Behandeln mit Kupfer(I)-chlorid-Loesung;
859181-31-0

(4-chloro-3-methyl-phenyl)-isopropyl ether

89-68-9

4-chloro-2-isopropyl-5-methylphenol

Conditions
ConditionsYield
With sulfuric acid; acetic acid
59-50-7

4-Chloro-3-methylphenol

67-63-0

isopropyl alcohol

89-68-9

4-chloro-2-isopropyl-5-methylphenol

Conditions
ConditionsYield
With sulfuric acid at 80 - 85℃;
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Chemistry

IUPAC Name: 4-Chloro-5-methyl-2-propan-2-ylphenol
Synonyms: 1-Methyl-3-hydroxy-4-isopropyl-6-chlorobenzene ; 4-Chloro-2-isopropyl-5-methylphenol ; 6-Chloro-4-isopropyl-1-methyl-3-phenol
6-Chorothymol ; Monochlorothymol ; Phenol, 4-chloro-5-methyl-2- (1-methylethyl)- ; Phenol, 4-chloro-5-methyl-2-(1-methylethyl)-
Molecular Structure of 6-Chlorothymol (CAS NO.89-68-9) :
Molecular Formula  of 6-Chlorothymol (CAS NO.89-68-9) : C10H13ClO
Molecular Weight  of 6-Chlorothymol (CAS NO.89-68-9) : 184.66
CAS NO: 89-68-9
EINECS : 201-930-1
Product Categories: Aromatic Phenols
Mol File: 89-68-9.mo
Merck : 14,2170
BRN : 2084453
Index of Refraction: 1.538
Surface Tension: 37.3 dyne/cm
Density: 1.111 g/cm3
Flash Point: 109.5 °C
Melting point :60-62 ºC
Enthalpy of Vaporization: 51.49 kJ/mol
Boiling Point: 257.4 °C at 760 mmHg
Vapour Pressure: 0.00906 mmHg at 25°C
Melting point 60-62 ºC
Sensitive: Light Sensitive
Stability: Stable. Combustible. Incompatible with strong oxidizing agents, strong bases
Appearance: white crystals or powder
 

Toxicity Data With Reference

1.    

scu-mus LD50:2460 mg/kg

    SIZSAR    Sapporo Igaku Zasshi. Sapporo Medical Journal. 3 (1952),73.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Moderately toxic by subcutaneous route. When heated to decomposition it emits toxic vapors of Cl.
Hazard Codes IrritantXi
Risk Statements 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing.
WGK Germany 3
RTECS XP2620000

Specification

General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam. 
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage: Store in a cool, dry place. Do not store in direct sunlight. Store in a tightly closed container.