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2,2,2-Trichlor-1-phenylethylacetat
ROSALIN · Rosephenone · ROSE CRYSTALS · Rosacetol · rose acetate · Rose Ester · Benzenemethanol, α-(trichloromethyl)-, acetate · Benzenemethanol, .alpha.-(trichloromethyl)-, acetate
Identifikatoren & physikalische Daten
| CAS No. | 90-17-5 |
|---|---|
| Summenformel | C10H9Cl3O2 |
| Durchschnittliche Molmasse | 267,5 g/mol |
| Monoisotopische Masse | 265,96681257 g/mol |
| SMILES | CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl |
| InChIKey | JKRWZLOCPLZZEI-UHFFFAOYSA-N |
| PubChem CID | 7007 |
| ChEMBL | CHEMBL3183831 |
| ChEBI | CHEBI:88586 |
| EC No. | 201-972-0 |
| DTXSID | DTXSID2047725 |
| Lokaler Name | 2,2,2-Trichlor-1-phenylethylacetat |
Chemische & physikalische Eigenschaften
| XLogP | 3,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 219 |
| Duftstoffe | Fragrance Ingredient (Trichloromethyl phenyl carbinyl acetate) -> IFRA transparency List |
| Physical Description | CBIOther SolidDry PowderLiquid |
| Schmelzpunkt | 86-89 °C(lit.) |
| Siedepunkt | 282°C(lit.) |
| Dichte | 1.3807 (estimate) |
| Dampfdruck | 0.13Pa at 25℃ |
| Löslichkeit | 28.72g/L in organic solvents at 20 ℃16.56mg/L at 25℃ |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 0.003[at 20 ℃] |
| Farbe | White to Almost white |
| Geruch | at 10.00 % in dipropylene glycol. heavy deep rose floral powdery balsamic soapy |
| Geruchsart | floral |
| Stabilität | Stable. Incompatible with strong oxidizing agents. |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3 |
| InChIKey | JKRWZLOCPLZZEI-UHFFFAOYSA-N |
| SMILES | CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl |
| LogP (Verteilungskoeffizient) | 3.535 at 25℃ |
| CAS Datenbank | 90-17-5(CAS DataBase Reference) |
| NIST chemische Informationen | Benzenemethanol, «alpha»-(trichloromethyl)-, acetate(90-17-5) |
| EPA chemische Informationen | Benzenemethanol, .alpha.-(trichloromethyl)-, acetate (90-17-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 13.8% (223 of 1616) of reports.WarningH315 (85.1%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1616 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzenemethanol, .alpha.-(trichloromethyl)-, acetateBenzenemethanol, .alpha.-(trichloromethyl)-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanol, .alpha.-(trichloromethyl)-, 1-acetate are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)REACH registered substance: 2,2,2-trichloro-1-phenylethyl acetate (EC: 201-972-0)Benzenemethanol, .alpha.-(trichloromethyl)-, acetate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (85.1%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2915.39.2000 |
| RTECS-Nr. | AJ8375000 |
| Toxizität | LD50 orl-rat: 6800 mg/kg FCTXAV 13,681,75 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Occurrence
Has apparently not been reported to occur in nature.
Verwenden
Perfumes, fixative for essential oils and perfumes.
Herstellung & Synthese
synthetische
By the reaction of benzene and chloral, in the presence of a catalyst, followed by acetylation.