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6-Chlorthymol
CHLOROTHYMOL · AI300120 · AI3 00120 · AI3-00120 · NSC406261 · NSC 406261 · NSC-406261 · Chlorthymol
Identifikatoren & physikalische Daten
| CAS No. | 89-68-9 |
|---|---|
| Summenformel | C10H13ClO |
| Durchschnittliche Molmasse | 184,66 g/mol |
| Monoisotopische Masse | 184,0654927 g/mol |
| SMILES | Cc1cc(O)c(C(C)C)cc1Cl |
| InChIKey | KFZXVMNBUMVKLN-UHFFFAOYSA-N |
| PubChem CID | 6982 |
| ChEMBL | CHEMBL1441646 |
| EC No. | 201-930-1 |
| DTXSID | DTXSID2041547 |
| Lokaler Name | 6-Chlorthymol |
Chemische & physikalische Eigenschaften
| XLogP | 3,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 147 |
| Kosmetika | Cosmetic ingredients (Chlorothymol) -> CIR (Cosmetic Ingredient Review)DeodorantOral careDenaturantAntimicrobialAntiplaque |
| LogP (Verteilungskoeffizient) | 3.92 |
| Collision Cross Section | 140.5 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID2041547] |
| Schmelzpunkt | 60-62 °C (lit.) |
| Siedepunkt | 259-263°C |
| Dichte | 1.0639 (rough estimate) |
| Brechungsindex | 1.5310 (estimate) |
| Flammpunkt | 259-263°C |
| Lagerbedingungen | -20°C Freezer, Under inert atmosphere |
| Löslichkeit | ethanol: soluble10%, clear to very slightly hazy, yellow |
| pKa (Säurekonstante) | 10.16±0.23(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| Merck | 14,2170 |
| BRN | 2084453 |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents, strong bases. |
| Kosmetik-Inhaltsstoffe Funktionen | ANTIMICROBIALANTIPLAQUEORAL CAREDENATURANTDEODORANT |
| InChI | 1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3 |
| InChIKey | KFZXVMNBUMVKLN-UHFFFAOYSA-N |
| SMILES | CC(C)c1cc(Cl)c(C)cc1O |
| LogP (Verteilungskoeffizient) | 3.920 |
| CAS Datenbank | 89-68-9(CAS DataBase Reference) |
| EPA chemische Informationen | 6-Chlorothymol (89-68-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (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. |
|---|---|
| Regulatorische Informationen | 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 Categories | Skin Irrit. 2 (100%) |
| Toxizitätsübersicht | 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 cosmeticshowever, 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 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2908190090 |
| RTECS-Nr. | XP2620000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Chloro-2-isopropyl-5-methylphenol is preservative; which is used in preparation method of nano-resin multifunctional ceramic tile interface agent.
Herstellung & Synthese
synthetische
4-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.