HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
trans-2-Phenylcyclopropyl isocyanate
NSC80668 · 1-[2-(propylamino)phenyl]ethanone · trans-2-Phenylcyclopropyl isocyanate · trans-2-Phenylcyclopropyl isocyanate, REMAINDER CIS · TRANS-2-PHENYLCYCLOPROPYL ISOCYANATE, 90 %, REMAINDER CIS · trans-2-Phenylcyclopropyl isocyanate 90%, remainder predominantly cis
Identifikatoren & physikalische Daten
| CAS No. | 35019-96-6 |
|---|---|
| Summenformel | C10H9NO |
| Durchschnittliche Molmasse | 159,18 g/mol |
| Monoisotopische Masse | 159,06841391 g/mol |
| SMILES | O=C=N[C@@H]1C[C@H]1c1ccccc1 |
| InChIKey | DYUXVJAFBUZREW-VHSXEESVSA-N |
| PubChem CID | 255285 |
| EC No. | 252-320-7 |
| DTXSID | DTXSID30188542 |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 202 |
| Siedepunkt | 75-76 °C0.5 mm Hg(lit.) |
| Dichte | 1.074 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.546(lit.) |
| Flammpunkt | 225 °F |
| Aggregatzustand | liquid |
| InChI | 1S/C10H9NO/c12-7-11-10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6H2/t9-,10+/m0/s1 |
| InChIKey | DYUXVJAFBUZREW-VHSXEESVSA-N |
| SMILES | O=C=N[C@@H]1C[C@H]1c2ccccc2 |
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, P317, 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2206 6.1/PG 3 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 23-26-28-37/39 |
| Gefahrenklasse | 6.1(b)Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
trans-2-Phenylcyclopropyl isocyanate was used as isocyante monomer during general solid-phase synthesis for identification of peroxisome proliferator-activated receptor ligands.