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3,5-Dimethyl-4-hydroxybenzonitrile
4-HYDROXY-3,5-DIMETHYLBENZONITRILE · 3,5-DIMETHYL-4-HYDROXYBENZONITRILE · 2,6-DIMETHYL-4-CYANOPHENOL · TIMTEC-BB SBB005819 · 4-CYANO-2,6-DIMETHYLPHENOL · 4-CYANO-2,6-DIMETHYLPHENOLE · 3,5-DiMethyl-4-hydroxyben... · 4-Hydroxy-3,5-Dimethylbenzonit
Identifikatoren & physikalische Daten
| CAS No. | 4198-90-7 |
|---|---|
| Summenformel | C9H9NO |
| Durchschnittliche Molmasse | 147,17 g/mol |
| Monoisotopische Masse | 147,06841391 g/mol |
| SMILES | Cc1cc(C#N)cc(C)c1O |
| InChIKey | WFYGXOWFEIOHCZ-UHFFFAOYSA-N |
| PubChem CID | 20176 |
| ChEMBL | CHEMBL4207620 |
| ChEBI | CHEBI:194833 |
| EC No. | 619-915-7 |
| DTXSID | DTXSID00194791 |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 44 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 169 |
| Schmelzpunkt | 123-127 °C |
| Siedepunkt | 267.28°C (rough estimate) |
| Dichte | 1.1135 (rough estimate) |
| Dampfdruck | 0.005Pa at 25℃ |
| Brechungsindex | 1.5290 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | soluble in Methanol320mg/L at 20℃ |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | pK1:8.27 (25°C) |
| Farbe | White to beige |
| InChI | InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3 |
| InChIKey | WFYGXOWFEIOHCZ-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC(C)=C(O)C(C)=C1 |
| LogP (Verteilungskoeffizient) | 1.6 at 20℃ |
| CAS Datenbank | 4198-90-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH300 (87%): Fatal if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 46 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 2 (87%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29269095 |
| RTECS-Nr. | DI4359000 |
| R-Sätze (R) | 25-36-32-20/21/22-36/37/38 |
| Toxizität | mouse,LD50,intraperitoneal,650mg/kg (650mg/kg),Journal of Medicinal and Pharmaceutical Chemistry. Vol. 2, Pg. 201, 1960. |
| Gefahrensymbole | T,Xn,Xi |
| hazard_note | Toxic |
| Sicherheitshinweise (S) | 26-45-36/37 |
| Gefahrenklasse | IRRITANTAcute Tox. 2 OralEye Irrit. 2 |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Verwenden
Intermediate in the preparation of HIV replication inhibitors.