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4-CHLORO-2-ISOPROPYL-5-METHYLPHENOL structure

4-CHLORO-2-ISOPROPYL-5-METHYLPHENOL

CAS：89-68-9
MW:184.66262
MF：C10H13ClO

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 4-CHLORO-2-ISOPROPYL-5-METHYLPHENOL

1.2 Synonyms: 2-Isopropyl-4-chloro-5-methylphenol; 4-chloro-5-methyl-2-(1-methylethyl)-pheno; 4-chloro-5-methyl-2-(1-methylethyl)phenol; 4-Chloro-5-methyl-2-(propan-2-yl)phenol; 4-Chloro-6-isopropyl-3-methylphenol; 4-Chlorothymol; 6-chloro-thymo; 6-Chlorothymol; Chlorothymol; Chlorthymol; NSC 406261; NSC 4964; Phenol, 4-chloro-5-methyl-2-(1-methylethyl)-; Thymol, 6-chloro-;

1.3 CAS No.: 89-68-9

1.4 CID: 6982

1.5 EINECS: 201-930-1

1.6 Molecular Formula: C10H13ClO

1.7 Inchi: InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3

1.8 InChkey: KFZXVMNBUMVKLN-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1=CC(=C(C=C1Cl)C(C)C)O

1.10 Isomers Smiles: CC1=CC(=C(C=C1Cl)C(C)C)O

2. Properties

2.1 Solubility: ethanol: soluble10%, clear to very slightly hazy, yellow

2.2 Appearance: white crystals or powder

2.3 Storage: Light Sensitive. Ambient temperatures.

2.4 Chemical Properties: white crystals or powder 4-CHLORO-2-ISOPROPYL-5-METHYLPHENOLSupplier

2.5 pKa: 10.16±0.23(Predicted)

2.6 Water Solubility: 0.01 M

2.7 Stability: Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.

3. Use and Manufacturing

3.1 Description: 4-CHLORO-2-ISOPROPYL-5-METHYLPHENOL (CAS 89-68-9) is a chemical compound that appears as a white crystalline solid. It has a basic structure consisting of a phenol ring with a chlorine atom, an isopropyl group, and a methyl group attached to it. This compound is sparingly soluble in water, but it is soluble in organic solvents such as ethanol and ether. It has a melting point of approximately 60-62°C.

Applicable fields
Antiseptic: 4-CHLORO-2-ISOPROPYL-5-METHYLPHENOL is commonly used as an antiseptic agent. Its mechanism of action involves disrupting the cell membranes of microorganisms, leading to their destruction. It is often used in healthcare settings to disinfect skin and wounds.

Storage Conditions
Store in a cool, dry place.

4. Safety and Handling

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety: Moderately toxic by subcutaneous route. When heated to decomposition it emits toxic vapors of Cl⁻.
Hazard Codes Xi
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

4.3 Sensitive: Light Sensitive

4.4 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.

4.5 Toxicity

1.

scu-mus LD50:2460 mg/kg

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

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

89-68-9Total: 16 Synthesis Route

89-83-8

89-83-8 278 Suppliers

89-68-9

89-68-9 46 Suppliers

89-83-8

89-83-8 278 Suppliers

89-68-9

89-68-9 46 Suppliers

7408-66-4

7408-66-4 2 Suppliers

8. Precursor and Product

precursor:

507-40-4

507-40-4

67-63-0

67-63-0

75-29-6

75-29-6

89-83-8

89-83-8

5411-11-0

5411-11-0

108-20-3

108-20-3

859181-31-0

859181-31-0

1128-28-5

1128-28-5

59-50-7

59-50-7

product:

591-09-3

591-09-3

6300-54-5

6300-54-5

89-83-8

89-83-8

64633-23-4

64633-23-4

5411-11-0

5411-11-0

91147-76-1

91147-76-1

15686-33-6

15686-33-6

46984-56-9

46984-56-9

490-91-5

490-91-5

9. Computed Properties

Molecular Weight：184.66262g/mol
Molecular Formula：C₁₀H₁₃ClO
Compound Is Canonicalized：True
XLogP3-AA：184.0654927
Monoisotopic Mass：184.0654927
Complexity：147
Rotatable Bond Count：1
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：20.2
Heavy Atom Count：：12
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccBwIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADQaAmCAyBoAAAgCAAiBCAAACAAAgJQAAiAAGCogIJiKDExKAcAAkwBEImAeAwPAOwCABIAAJAACAQAJAABIAAAAAAAAAAA==

10.Other Information

Manufacturing Info: Phenol, 4-chloro-5-methyl-2-(1-methylethyl)-: ACTIVE

Use Classification: Cosmetics -> Antimicrobial; Antiplaque; Denaturant; Deodorant; Oral care

11. Toltal 42 Suppliers View more

Manufacturer supply 4-Chloro-2-isopropyl-5-Methylphenol CAS 89-68-9 with attractive price

Wuhan Fortuna Chemical Co., Ltd.

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4-Chloro-2-iso-propyl-5-methylphenol

Dayang Chem (Hangzhou) Co., Ltd.

^1YR

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4-CHLORO-2-ISOPROPYL-5-METHYLPHENOL

Finetech Industry limited.

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hangzhou alicechem co.，ltd.

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4-Chloro-2-isopropyl-5-methylphenol

Atomax Chemicals Co.,Ltd

Tel: Update Time:2019/07/29

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12. Realated Product Infomation

1. Names and Identifiers

1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 EINECS(EC#)
1.5 Molecular Formula
1.6 Inchi
1.7 InChkey
1.8 Canonical Smiles
1.9 Isomers Smiles

2. Properties

2.1 Solubility
2.2 Appearance
2.3 Storage
2.4 Chemical Properties
2.5 pKa
2.6 Water Solubility
2.7 Stability

3. Use and Manufacturing

3.1 Description

4. Safety and Handling

4.1 Report
4.2 Safety
4.3 Sensitive
4.4 Specification
4.5 Toxicity

6. NMR Spectrum

7. Synthesis Route

8. Precursor and Product

9. Computational chemical data

10. Other Information

11. Toltal 42 Suppliers

12. Realated Product Infomation

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