HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Brom-4'-nitroacetophenon
2-BROMO-1-(4-NITROPHENYL)ETHAN-1-ONE · 2-BROMO-1-(4-NITROPHENYL)ETHANONE · P-NITROPHENACYL BROMIDE · -bromo-4’ASISCHEM D48949 · 1,3-Bis(2’AKOS BBS-00003952 · 4-Nitrophecyl bromide · -cyano-phenoxy)propane · 4-NITROPHENACYL BROMIDE
Identifikatoren & physikalische Daten
| CAS No. | 99-81-0 |
|---|---|
| Summenformel | C8H6BrNO3 |
| Durchschnittliche Molmasse | 244,04 g/mol |
| Monoisotopische Masse | 242,95310515 g/mol |
| SMILES | O=C(CBr)c1ccc([N+](=O)[O-])cc1 |
| InChIKey | MBUPVGIGAMCMBT-UHFFFAOYSA-N |
| PubChem CID | 66840 |
| ChEMBL | CHEMBL106072 |
| EC No. | 202-789-9 |
| DTXSID | DTXSID9059202 |
| Lokaler Name | 2-Brom-4'-nitroacetophenon |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 62,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 206 |
| Schmelzpunkt | 94-99 °C(lit.) |
| Siedepunkt | 325.2±17.0 °C(Predicted) |
| Dichte | 1.8033 (rough estimate) |
| Brechungsindex | 1.6090 (estimate) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Aggregatzustand | Crystalline Powder |
| Farbe | Yellow to orange |
| BRN | 393567 |
| InChI | InChI=1S/C8H6BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2 |
| InChIKey | MBUPVGIGAMCMBT-UHFFFAOYSA-N |
| SMILES | C(=O)(C1=CC=C([N+]([O-])=O)C=C1)CBr |
| CAS Datenbank | 99-81-0(CAS DataBase Reference) |
| NIST chemische Informationen | p-Nitrophenacyl bromide(99-81-0) |
| EPA chemische Informationen | 2-Bromo-4'-nitroacetophenone (99-81-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1C (100%) |
| F | 19 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29147000 |
| R-Sätze (R) | 34-37 |
| Gefahrensymbole | C,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
2-Bromo-4′-nitroacetophenone was used to study the pKa of the histidine-34 imidazole.