Cyclohexylisocyanid
ISOCYANOCYCLOHEXANE · HANSA ISN-0519 · BIO-FARMA BF001328 · CYCLOHEXYL ISONITRILE · Cyclohexaneisonitrile · Cyclohexyl isocyanide · Cyclohexane, isocyano- · Cyclohexyl #niso-cyanide
Identifikatoren & physikalische Daten
| CAS No. | 931-53-3 |
|---|---|
| Summenformel | C7H11N |
| Durchschnittliche Molmasse | 109,17 g/mol |
| Monoisotopische Masse | 109,08914935 g/mol |
| SMILES | [C-]#[N+]C1CCCCC1 |
| InChIKey | XYZMOVWWVXBHDP-UHFFFAOYSA-N |
| PubChem CID | 79129 |
| ChEBI | CHEBI:17966 |
| EC No. | 213-238-7 |
| DTXSID | DTXSID90239266 |
| Lokaler Name | Cyclohexylisocyanid |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 4,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 103 |
| Schmelzpunkt | 6.45°C |
| Siedepunkt | 173-176 °C |
| Dichte | 0.878 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.45(lit.) |
| Flammpunkt | 170 °F |
| Lagerbedingungen | Store at +2°C to +8°C. |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to slightly brown |
| BRN | 3662332 |
| Stabilität | Stable. Incompatible with strong acids, strong bases, strong reducing agents, strong oxidizing agents. Flammable. |
| InChI | InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2 |
| InChIKey | XYZMOVWWVXBHDP-UHFFFAOYSA-N |
| SMILES | C1([N+]#[C-])CCCCC1 |
| CAS Datenbank | 931-53-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Cyclohexyl isocyanide: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| F | 10-13-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2810 6.1/PG 2 |
| Zollcode | 29299090 |
| R-Sätze (R) | 20/21/22-23/24/25 |
| Gefahrensymbole | Xn,T |
| Sicherheitshinweise (S) | 36/37-45-24/25 |
| Gefahrenklasse | 6.1Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
Cyclohexyl Isocyanide can be used as novel arginase inhibitors to treat diseases.
Herstellung & Synthese
synthetische
CAUTION: Use a well-ventilated hood and take all precautions before using phosgene.To a flask equipped as in Preparation 3-1 is added 1.27 kg (10.0 moles) of N-cyclohexylformamide, 3.20 liters of triethylamine, and 4.50 liters of methylene chloride. The solution is stirred while phosgene is rapidly added (300-400 gm/hr) to cause vigorous refluxing. Refluxing ceases after 1.04 kg (10.2 moles) of phosgene have been added and the addition is stopped. The reaction mixture is cooled to 22-25°C, 400 gm (23.5 moles) of ammonia gas added over a period of 1-2 hr, the mixture filtered then concentrated under reduced pressure, and the residue distilled to afford 955 gm (88%), b.p. 67-72°C (14 mm Hg).