HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Iodobenzonitrile
3-lodobenzonitrile · 3-Cyanoiodobenzene · 3-IODOBENZONITRILE · M-IODOBENZONITRILE · Benzonitrile, 3-iodo- · 1-CYANO-3-IODOBENZENE · 3-Cyano-1-iodobenzene · 1-Iodo-3-cyanobenzene
Identifikatoren & physikalische Daten
| CAS No. | 69113-59-3 |
|---|---|
| Summenformel | C7H4IN |
| Durchschnittliche Molmasse | 229,02 g/mol |
| Monoisotopische Masse | 228,93884713 g/mol |
| SMILES | N#Cc1cccc(I)c1 |
| InChIKey | BGARPMGQRREXLN-UHFFFAOYSA-N |
| PubChem CID | 144341 |
| EC No. | 675-841-5 |
| DTXSID | DTXSID20219177 |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 135 |
| Schmelzpunkt | 40-43 °C(lit.) |
| Siedepunkt | 260.1±23.0 °C(Predicted) |
| Dichte | 1.91±0.1 g/cm3(Predicted) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | powder to crystal |
| Farbe | White to Light yellow to Dark green |
| InChI | InChI=1S/C7H4IN/c8-7-3-1-2-6(4-7)5-9/h1-4H |
| InChIKey | BGARPMGQRREXLN-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=CC(I)=C1 |
| CAS Datenbank | 69113-59-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (66.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3439 |
| Zollcode | 29269090 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 36/37/39-26-37/39-24/25 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Iodobenzonitrile may be used as a starting reagent in the synthesis of tetrachloroisophthalo-[14C]-nitrile (TCIN). It may also be used in the preparation of:1-(3-iodophenyl)-3-{2-[4-(trifluoromethyl)-1-piperidinyl]ethyl}-2-imidazolidinonepiperidine derivativechiral amino acid anilide