HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Brom-3-nitrobenzoesure
TIMTEC-BB SBB003180 · 2-BROMO-3-NITROBENZOIC ACID · 2-BROMO-3-NITROBENAOIC ACID · 3-nitro -2-broMo benzoic acid · 2-Bromo-3-carboxynitrobenzene · Benzoic acid, 2-bromo-3-nitro- · 2-Bromo-3-nitrobenzoic acid,95% · 2-Bromo-3-nitrobenzoic acid 95%
Identifikatoren & physikalische Daten
| CAS No. | 573-54-6 |
|---|---|
| Summenformel | C7H4BrNO4 |
| Durchschnittliche Molmasse | 246,01 g/mol |
| Monoisotopische Masse | 244,93237 g/mol |
| SMILES | O=C(O)c1cccc([N+](=O)[O-])c1Br |
| InChIKey | WTDJEGSXLFHZPY-UHFFFAOYSA-N |
| PubChem CID | 68452 |
| EC No. | 209-356-3 |
| DTXSID | DTXSID00205917 |
| Lokaler Name | 2-Brom-3-nitrobenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| 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 | 184-186 °C (lit.) |
| Siedepunkt | 337.7±32.0 °C(Predicted) |
| Dichte | 1.892±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Dichloromethane (Very Slightly), DMSO (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 1.85±0.20(Predicted) |
| Farbe | White |
| InChI | 1S/C7H4BrNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11) |
| InChIKey | WTDJEGSXLFHZPY-UHFFFAOYSA-N |
| SMILES | OC(=O)c1cccc(c1Br)[N+]([O-])=O |
| CAS Datenbank | 573-54-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 43 reports by companies from 6 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 | Benzoic acid, 2-bromo-3-nitro-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2-Bromo-3-nitrobenzoic acid is used in preparation of 3-substituted 5-nitroisocoumarins1 and 2-bromo-3-nitrobenzaldehyde.