HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Bromo-5-nitrobenzoic acid
3-BR-5-NO2-BENZOIC ACID · 3-Bromo-5-nitrobenzoic aci · 3-BROMO-5-NITROBENZOIC ACID · 3-Brom-5-nitro-benzoic acid · 3-Bromo-5-carboxynitrobenzene · 3-Bromo-5-nitrobenzoicAcid>Benzoic acid, 3-bromo-5-nitro- · 3-Bromo-5-nitrobenzoic acid, 99%, · 3-Bromo-5-nitrobenzoic acid ISO 9001：2015 REACH
Identifikatoren & physikalische Daten
| CAS No. | 6307-83-1 |
|---|---|
| Summenformel | C7H4BrNO4 |
| Durchschnittliche Molmasse | 246,01 g/mol |
| Monoisotopische Masse | 244,93236971 g/mol |
| SMILES | O=C(O)c1cc(Br)cc([N+](=O)[O-])c1 |
| InChIKey | AXRKIZCFYZBBPX-UHFFFAOYSA-N |
| PubChem CID | 239336 |
| EC No. | 629-990-8 |
| DTXSID | DTXSID00286226 |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 227 |
| Schmelzpunkt | 159-161°C |
| Siedepunkt | 376.8±32.0 °C(Predicted) |
| Dichte | 1.892±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 3.09±0.10(Predicted) |
| Farbe | White to Light yellow to Light orange |
| BRN | 2051365 |
| InChIKey | AXRKIZCFYZBBPX-UHFFFAOYSA-N |
| CAS Datenbank | 6307-83-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38-50-22 |
| Gefahrensymbole | Xi,N,Xn |
| Sicherheitshinweise (S) | 26-36/37/39-61-60-36/37-37 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
3-Bromo-5-nitrobenzoic acid serves as a precursor for synthesizing substituted benzamides via amidation with primary or secondary amines promoted by thionyl chloride under solvent- and catalyst-free conditions, and for producing methyl 3-bromo-5-nitrobenzoate through esterification in acidic methanol[6-7].