HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(Trifluormethyl)benzylalkohol
TFMP2O · PTF-BYL · RARECHEM AL BD 0111 · 4-(Trifluoromethyl)Benzyl · p-Trifluoromethylbenzyl alchol · 4-Hydroxymethylbenzotrifluoride · 4-(Trifluoromethyl) benzylalchol · 4-(TRIFLUOROMETHYL)BENZYL ALCOHOL
Identifikatoren & physikalische Daten
| CAS No. | 349-95-1 |
|---|---|
| Summenformel | C8H7F3O |
| Durchschnittliche Molmasse | 176,14 g/mol |
| Monoisotopische Masse | 176,04489933 g/mol |
| SMILES | OCc1ccc(C(F)(F)F)cc1 |
| InChIKey | MOOUWXDQAUXZRG-UHFFFAOYSA-N |
| PubChem CID | 67684 |
| ChEBI | CHEBI:156310 |
| EC No. | 206-494-6 |
| DTXSID | DTXSID40188457 |
| Lokaler Name | 4-(Trifluormethyl)benzylalkohol |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 136 |
| Schmelzpunkt | 22-25 °C |
| Siedepunkt | 78-80 °C/4 mmHg (lit.) |
| Dichte | 1.286 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.459(lit.) |
| Flammpunkt | 213 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid After Melting |
| pKa (Säurekonstante) | 13.91±0.10(Predicted) |
| Wichte | 1.286 |
| Farbe | Clear colorless to light brown |
| Löslichkeit | Soluble in water. |
| BRN | 1450174 |
| InChI | InChI=1S/C8H7F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4,12H,5H2 |
| InChIKey | MOOUWXDQAUXZRG-UHFFFAOYSA-N |
| SMILES | C1(CO)=CC=C(C(F)(F)F)C=C1 |
| CAS Datenbank | 349-95-1(CAS DataBase Reference) |
| NIST chemische Informationen | 4-(Trifluoromethyl)benzyl alcohol(349-95-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (95.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (95.8%) |
| F | 10-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29062900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | CORROSIVEEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
4-(Trifluoromethyl)benzyl alcohol, is used as a pharmaceutical intermediate, it is also used to predict the NMR spectrum. 4-(Trifluoromethyl)benzyl alcohol is employed as a reagent in, for example, kinetic studies of phosphonoformate prodrugs and aquachromium(IV).