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4-Bromphenylacetonitril
2-(4-BROMOPHENYL)ACETONITRILE · 4-BROMOBENZYL CYANIDE · PARA BROMO PHENYL ACETONITRILE · PBPAN · NSC 84174 · p-Bromobenzyl · 4-bromocyanide · ThebenzylbroMide
Identifikatoren & physikalische Daten
| CAS No. | 16532-79-9 |
|---|---|
| Summenformel | C8H6BrN |
| Durchschnittliche Molmasse | 196,04 g/mol |
| Monoisotopische Masse | 194,96836 g/mol |
| SMILES | N#CC(Br)c1ccccc1 |
| InChIKey | XUHFBOUSHUEAQZ-UHFFFAOYSA-N |
| PubChem CID | 22044 |
| ChEMBL | CHEMBL1085832 |
| EC No. | 227-348-8 |
| DTXSID | DTXSID50871146 |
| Lokaler Name | 4-Bromphenylacetonitril |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 141 |
| Geruch | ODOR OF SOURED FRUIT |
| Dichte | 1.539 @ 29 °C/4 °C1.49 |
| Color/Form | YELLOWISH CRYSTALS FROM DILUTE ALCOHOL |
| Löslichkeit | SLIGHTLY SOL IN WATERFREELY SOL IN ALCOHOL, ETHER, ACETONE, CHLOROFORM, COMMON ORGANIC SOLVENTSSOL IN PHOSGENE, CHLOROPICRIN, BENZYL CYANIDEChloroform (Sparingly), Ethyl Acetate (Sparingly)slightly soluble |
| Siedepunkt | 242 °C @ 760 MM HG116-118°C 3mm |
| Schmelzpunkt | 77 °F29 °C47-49 °C (lit.) |
| Dampfdichte | 6.8 (AIR= 1) |
| Geruchsschwelle | LOWEST DETECTABLE LEVEL: 0.09 MG/CU M |
| Dampfdruck | 0.00465 [mmHg]0.012 MM HG @ 20 °C |
| Physical Description | Bromobenzyl cyanides appears as a chemical warfare tear gas agent. A mixture of isomers: 2-bromobenzyl cyanide is a liquid (melting point 34 °F)3-bromobenzyl cyanide is a pale yellow crystalline solid melting at 77 °F to give a colorless liquid4-bromobenzyl cyanide is a solid melting at 118 °F. All are denser than water and insoluble in water. Hence sink in water. Lachrymator: the vapors are irritating to the eyes and mucous membranes. Exposure to high concentrations may be fatal. Produces toxic oxides of nitrogen during combustion.Pale yellow crystals[CAMEO] Yellowish solid with an odor of soured fruitmp = 29 deg C[HSDB] Pure: Yellow to white solidImpure: Oily brown liquid[EPA OHM/TADS] |
| Other Experimental Properties | MELTS TO AN OILY LIQ JUST ABOVE ROOM TEMPBROWN, OILY LIQUID /TECHNICAL PRODUCT/ |
| Brechungsindex | 1.6550 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Mass |
| Farbe | Colorless to pale brown |
| BRN | 1861069 |
| InChI | 1S/C8H6BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2 |
| InChIKey | MFHFWRBXPQDZSA-UHFFFAOYSA-N |
| SMILES | Brc1ccc(CC#N)cc1 |
| CAS Datenbank | 16532-79-9(CAS DataBase Reference) |
| NIST chemische Informationen | Benzeneacetonitrile, 4-bromo-(16532-79-9) |
| EPA chemische Informationen | 4-Bromobenzyl cyanide (16532-79-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (97.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| DOT-Kennzeichnung | Poison |
| Brandgefahren | For information on chemical warfare tear gas agents see the ERG Criminal or Terrorist Use of CBR Agents. (ERG, 2024)Excerpt from ERG Guide 159 [Substances (Irritating)]:Some of these materials may burn, but none ignite readily. Containers may explode when heated. (ERG, 2024)· Some of these materials may burn, but none ignite readily.· Containers may explode when heated. |
| Brandpotenzial | DISASTER HAZARD: SEE CYANIDES. DANGEROUSON CONTACT WITH ACID, ACID FUMES, WATER OR STEAM, THEY WILL PRODUCE...FLAMMABLE VAPORS. /CYANIDES/ |
| Gesundheitsgefahren | For information on chemical warfare tear gas agents see the ERG Criminal or Terrorist Use of CBR Agents. (ERG, 2024)Excerpt from ERG Guide 159 [Substances (Irritating)]: |
Anwendungen & Verwendung
Verwenden
4-Bromophenylacetonitrile is a chemical model used for the study and analysis of human buccal absorption of pharmaceuticals.