HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
(3-Bromphenyl)acetonitril
2-(3-Bromophenyl)acetonitrile · TIMTEC-BB SBB006625 · 3-Bromobenzylnitrile · 3-BROMOBENZYL CYANIDE · M-BROMOBENZYL CYANIDE · m-Bromophenylacetonitrile · 3-BROMOPHENYLACETONITRILE · 3-BROMOBENZYL CYANIDE 98%
Identifikatoren & physikalische Daten
| CAS No. | 31938-07-5 |
|---|---|
| Summenformel | C8H6BrN |
| Durchschnittliche Molmasse | 196,04 g/mol |
| Monoisotopische Masse | 194,96836129 g/mol |
| SMILES | N#CCc1cccc(Br)c1 |
| InChIKey | UUZYFBXKWIQKTF-UHFFFAOYSA-N |
| PubChem CID | 36023 |
| EC No. | 250-867-6 |
| DTXSID | DTXSID4075322 |
| Lokaler Name | (3-Bromphenyl)acetonitril |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| 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 | 27-28 °C (lit.) |
| Siedepunkt | 145-147 °C/10 mmHg (lit.) |
| Dichte | 1.5466 (rough estimate) |
| Brechungsindex | 1.5700 |
| Flammpunkt | >110°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | liquid |
| Farbe | Colourless |
| BRN | 2355439 |
| InChI | InChI=1S/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2 |
| InChIKey | UUZYFBXKWIQKTF-UHFFFAOYSA-N |
| SMILES | C1(CC#N)=CC=CC(Br)=C1 |
| LogP (Verteilungskoeffizient) | 2.220 (est) |
| CAS Datenbank | 31938-07-5(CAS DataBase Reference) |
| EPA chemische Informationen | 3-Bromobenzyl cyanide (31938-07-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (89.4%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (89.4%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3449 |
| Zollcode | 29269090 |
| RTECS-Nr. | AL8060000 |
| R-Sätze (R) | 36/37/38-20/21/22-20/21/22/36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 36/37/39-26-26/36/37/39-36 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | I |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Verwenden
3-Bromophenylacetonitrile has been used in the synthesis of:a series of aminoethylbiphenyls, novel 5-HT7 receptor ligands2-(1-cyano-1-(3-bromophenyl))methylidene-3-phenylthiazolidine-4,5-dione