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2,3,4,5,6-Pentafluorbenzylalkohol
(Hydroxymethyl)pe · RARECHEM AL BD 0017 · pentaflurobenzenenitrile · PENTAFLUOROPHENYLMETHANOL · PENTAFLUOROBENZYL ALCOHOL · (Perfluorophenyl)Methanol · PentafluorobenzylAlcohol>Pentafluorobenzylalcohol,98% · N-butyl-7-methyl-6-purinamine
Identifikatoren & physikalische Daten
| CAS No. | 440-60-8 |
|---|---|
| Summenformel | C7H3F5O |
| Durchschnittliche Molmasse | 198,09 g/mol |
| Monoisotopische Masse | 198,01040582 g/mol |
| SMILES | OCc1c(F)c(F)c(F)c(F)c1F |
| InChIKey | PGJYYCIOYBZTPU-UHFFFAOYSA-N |
| PubChem CID | 9923 |
| ChEBI | CHEBI:44903 |
| EC No. | 207-126-7 |
| DTXSID | DTXSID00196013 |
| Lokaler Name | 2,3,4,5,6-Pentafluorbenzylalkohol |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 162 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Schmelzpunkt | 37-38 °C(lit.) |
| Siedepunkt | 114-115 °C60 mm Hg(lit.) |
| Dichte | 1.4485 (estimate) |
| Flammpunkt | 190 °F |
| Lagerbedingungen | Sealed in dry,2-8°C |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 13.07±0.10(Predicted) |
| Farbe | White |
| BRN | 2052669 |
| InChI | InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2 |
| InChIKey | PGJYYCIOYBZTPU-UHFFFAOYSA-N |
| SMILES | C1(CO)=C(F)C(F)=C(F)C(F)=C1F |
| CAS Datenbank | 440-60-8(CAS DataBase Reference) |
| NIST chemische Informationen | 2,3,4,5,6-Pentafluorobenzyl alcohol(440-60-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 2,3,4,5,6-Pentafluorobenzylalcohol: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29062900 |
| RTECS-Nr. | DP0695000 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 36-36/37/39-26-22-24/25 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 Oral |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2,3,4,5,6-Pentafluorobenzyl alcohol was used in the synthesis of pentafluorobenzyloxy substituted metal-free phthalocyanine.