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1-Hydroxy-1-cyclohexancarbonitril
1-HYDROXY-CYCLOHEXANECARBONITRILE · 213-246-0 · CYCLOHEXANONE CYANOHYDRIN · 1-Hydroxy-1-cyanocyclohexane · 1-Cyano-1-hydroxycyclohexane · Cyclohexanone cyanohydrin 98% · 1-Hydroxy-cyclohexancarbonitril · Cyclohexanone cyanohydrin, 98%,
Identifikatoren & physikalische Daten
| CAS No. | 931-97-5 |
|---|---|
| Summenformel | C7H11NO |
| Durchschnittliche Molmasse | 125,17 g/mol |
| Monoisotopische Masse | 125,08406397 g/mol |
| SMILES | N#CC1(O)CCCCC1 |
| InChIKey | ZDBRPNZOTCHLSP-UHFFFAOYSA-N |
| PubChem CID | 13610 |
| ChEMBL | CHEMBL1569015 |
| EC No. | 213-246-0 |
| DTXSID | DTXSID2024878 |
| Lokaler Name | 1-Hydroxy-1-cyclohexancarbonitril |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 44 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 138 |
| SpringerMaterials Properties | Viscosity |
| Löslichkeit | 10 to 50 mg/mL at 74.3 °F (NTP, 1992) |
| Siedepunkt | 228 to 235 °F at 9 mmHg (NTP, 1992)132 °C/19 mmHg (lit.) |
| Schmelzpunkt | 93 to 97 °F (NTP, 1992)32-35 °C (lit.) |
| Physical Description | Cyclohexanone cyanohydrin is a brown solid. (NTP, 1992) |
| Dichte | 1.031 |
| Brechungsindex | 1.4693 |
| Flammpunkt | >230 °F |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 11.45±0.20(Predicted) |
| InChI | 1S/C7H11NO/c8-6-7(9)4-2-1-3-5-7/h9H,1-5H2 |
| InChIKey | ZDBRPNZOTCHLSP-UHFFFAOYSA-N |
| SMILES | OC1(CCCCC1)C#N |
| CAS Datenbank | 931-97-5(CAS DataBase Reference) |
| EPA chemische Informationen | Cyclohexanone cyanohydrin (931-97-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]P260, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 99 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| DOT-Kennzeichnung | Poison |
| Brandgefahren | Flash point data regarding this compound are not available, however, it is probably combustible. (NTP, 1992) |
| Gesundheitsgefahren | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: |
| Reaktive Gruppe | Alcohols and Polyols |
| Reactivity Profile | CYCLOHEXANONE CYANOHYDRIN is an a-hydroxonitrile. Incompatible with acidsmixing nitriles with strong oxidizing acids can lead to violent reactions. Incompatible with oxidizing agents such as peroxides and epoxides. Mixing with bases can produce poisonous and flammable hydrogen cyanide. May be hydrolyzed exothermically in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). May react vigorously with reducing agents. |
| Air and Water Reactions | Water soluble. Reacts slowly with water (NTP, 1992). |
| Hazard Classes and Categories | Acute Tox. 2 (100%) |
| Brandbekämpfung | Fires involving this compound can be controlled using dry chemical, carbon dioxide or Halon extinguishers. (NTP, 1992) |
| Erste Hilfe | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
Anwendungen & Verwendung
Verwenden
Cyclohexanone cyanohydrin was employed as substrate during high-throughput screening assay for hydroxynitrile lyase activity. It was used in preparation of 1-aminomethyl cyclohexanol via catalytic hydrogenation reaction.