Basic information
- CAS
89-68-9- Standard SMILES
Cc1cc(O)c(C(C)C)cc1Cl- InChIKey
KFZXVMNBUMVKLN-UHFFFAOYSA-N- Molecular formula
- C10H13ClO
- Average molar mass
- 184.66 g/mol
- Monoisotopic mass
- 184.0654927
Overview
The CIR Expert panel concludes Sodium p-Chloro-m-Cresol, p-Chloro-m-Cresol, Chlorothymol, m-Cresol, o-Cresol, Isopropyl Cresols, Thymol, o-Cymen-5-ol, Cavacrol are safe at concentrations up to 0.5% in cosmetics; however, the available data are insufficient to support the safety of p-Cresol and Mixed Cresols for use in cosmetic products.
Names & identifiers
- Preferred name
- Chlorothymol
- IUPAC
- 4-chloro-5-methyl-2-propan-2-ylphenol
- English name
- 4-Chloro-2-isopropyl-5-methylphenol
- Molecular formula
- C10H13ClO
- Molecular weight
- 184.66
Names & synonyms
Chlorothymol89-68-94-Chloro-2-isopropyl-5-methylphenol6-Chlorothymol4-ChlorothymolChlorthymolTHYMOL, 6-CHLORO-Caswell No. 2164-Chlor-2-isopropyl-5-methylphenol4-Chloro-6-isopropyl-3-methylphenolPhenol, 4-chloro-5-methyl-2-(1-methylethyl)-4-Chloro-5-methyl-2-(1-methylethyl)phenol
Show more names
AI300120AI3 00120AI3-00120NSC406261NSC-4062616-chloro-thymo
LJ25TI0CVTChlorothymol [NF]NSC-4964DTXSID2041547UNII-LJ25TI0CVTEINECS 201-930-1EPA Pesticide Chemical Code 080403NSC 406261
Database identifiers
- CAS
89-68-9- PubChem CID
- 6982
- DTXSID
DTXSID2041547- ChEMBL
CHEMBL1441646- UNII
- LJ25TI0CVT
- EC Number
- 201-930-1
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 147
Experimental & physicochemical properties
Cosmetics
Cosmetic ingredients (Chlorothymol) -> CIR (Cosmetic Ingredient Review)
Deodorant; Oral care; Denaturant; Antimicrobial; Antiplaque
LogP3.92
Collision Cross Section140.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2041547]
Physicochemical properties
- Melting point
- 60 · 60-62 °C (lit.)
- Boiling point
- 259 · 259-263°C
- Density
- 1.0639 · 1.0639 (rough estimate)
- refractive index
- 1.531 · 1.5310 (estimate)
- Flash point
- 259 · 259-263°C
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- 10 %, · ethanol: soluble10%, clear to very slightly hazy, yellow
- pka
- 10.16 · 10.16±0.23(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 76 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Phenol, 4-chloro-5-methyl-2-(1-methylethyl)-
6-Chlorothymol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Toxicology
Toxicity Summary
The CIR Expert panel concludes Sodium p-Chloro-m-Cresol, p-Chloro-m-Cresol, Chlorothymol, m-Cresol, o-Cresol, Isopropyl Cresols, Thymol, o-Cymen-5-ol, Cavacrol are safe at concentrations up to 0.5% in cosmetics; however, the available data are insufficient to support the safety of p-Cresol and Mixed Cresols for use in cosmetic products.
Safe for use in cosmetics, with qualifications
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XP2620000
Chemistry & industry
Uses & manufacturing
UsesCIR ingredient: Chlorothymol
Household ProductsInformation on 1 consumer products that contain Chlorothymol in the following categories is provided:
Use ClassificationCosmetics -> Deodorant; Oral care; Denaturant; Antimicrobial; Antiplaque
General Manufacturing InformationPhenol, 4-chloro-5-methyl-2-(1-methylethyl)-: ACTIVE
Applications
Uses4-Chloro-2-isopropyl-5-methylphenol finds more extensive use as a bactericidal additive than as a perfume chemical. It is included in this work because it occasionally appears in products related to the perfumer's or flavorist's work, and may interfere with his efforts to perfume or flavor the prod uct.
Uses4-Chloro-2-isopropyl-5-methylphenol is preservative; which is used in preparation method of nano-resin multifunctional ceramic tile interface agent.
General DescriptionPhotocatalytic degradation of 4-chloro-2-isopropyl-5-methylphenol has been investigated in water and in simulated soil washing wastes containing Brij 35 in the presence of TiO2 dispersions.
Preparation methods
Preparation4-Chloro-2-isopropyl-5-methylphenol is prepared by reaction of equimolar amounts of propene and 4-chloro-3-methylphenol in the presence of bleaching clay under pressure at 140–160 ℃ or by chlorination of thymol with SO2Cl2 in chloroform. On account of its microbicidal properties, chlorothymol is of importance as a raw material for disinfectants.
Suppliers80 total
Related reactions
7 records
Compound notes
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