2-(Bromomethyl)benzonitrile
2-(BROMOMETHYL)BENZONITRILE · ALPHA-BROMO-O-TOLUNITRILE · Ortho Cyano Benzyl Bromide · AKOS 92624 · Alogliptin-2 · AKOS BBS-00000052 · Cyanobenzyl bromide · α-Bromo-o-toluntrile
Identifikatoren & physikalische Daten
| CAS No. | 22115-41-9 |
|---|---|
| Summenformel | C8H6BrN |
| Durchschnittliche Molmasse | 196,04 g/mol |
| Monoisotopische Masse | 194,96836129 g/mol |
| SMILES | N#Cc1ccccc1CBr |
| InChIKey | QGXNHCXKWFNKCG-UHFFFAOYSA-N |
| PubChem CID | 89599 |
| EC No. | 628-473-4 |
| DTXSID | DTXSID40176632 |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 147 |
| Schmelzpunkt | 72-74 °C(lit.) |
| Siedepunkt | 111 °C / 1.5mmHg |
| Dichte | 1.5466 (rough estimate) |
| Brechungsindex | 1.6550 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Slightly soluble in waterChloroform (Slightly), Ethyl Acetate (Slightly) |
| Aggregatzustand | Crystalline Powder or Chunks |
| Farbe | White to gray-brown |
| BRN | 742605 |
| InChI | InChI=1S/C8H6BrN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2 |
| InChIKey | QGXNHCXKWFNKCG-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=CC=C1CBr |
| CAS Datenbank | 22115-41-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 54 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 16-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/186992-(Bromomethyl)-benzonitrile: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (11.1%) |
| F | 10-19-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29269090 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| hazard_note | Corrosive |
| Sicherheitshinweise (S) | 26-36/37/39-45-28A |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Beschreibung
2-(Bromomethyl)benzonitrile reacts with 2H-tetrazole in the presence of KOH to yield 4-[(2H-tetra-zol-2-yl)meth-yl]benzonitrile. It undergoes base-promoted condensation reaction with homophthalic anhydride to yield 6,11-dihydro-5H-indeno[1,2-c]isoquinolin-5-one.
Verwenden
2-(Bromomethyl)benzonitrile is an intermediate in the synthesis of Alogliptin, an oral antihyperglycemic agent that is a selective inhibitor of the enzyme dipeptidyl peptidase-4 (DPP-4). Antidiabetic agent. Not a dangerous good if item is equal to or less than 1g/ml and there is less than 100g/ml in the package.