HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benzoic acid, 3,5-dibromo-
BUTTPARK 99\57-19 · RARECHEM AL BO 0773 · 3,5-dibromo-benzoicaci · 1,3-Dibromobenzoicacid · 3,5-DIBROMOBENZOIC ACID · 3,5-DibromobenzoicAcid>Benzoic acid, 3,5-dibromo- · 3,5-DibroMobenzoic Acid, 97+%
Identifikatoren & physikalische Daten
| CAS No. | 618-58-6 |
|---|---|
| Summenformel | C7H4Br2O2 |
| Durchschnittliche Molmasse | 279,91 g/mol |
| Monoisotopische Masse | 277,85780357 g/mol |
| SMILES | O=C(O)c1cc(Br)cc(Br)c1 |
| InChIKey | SFTFNJZWZHASAQ-UHFFFAOYSA-N |
| PubChem CID | 12063 |
| EC No. | 628-687-8 |
| DTXSID | DTXSID60210800 |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 151 |
| Schmelzpunkt | 218-220 °C (lit.) |
| Siedepunkt | 355.2±32.0 °C(Predicted) |
| Dichte | 1.9661 (rough estimate) |
| Brechungsindex | 1.4970 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Very faint turbidity in methanol. |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 3.42±0.10(Predicted) |
| Farbe | White to Light yellow |
| BRN | 1940691 |
| InChI | InChI=1S/C7H4Br2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11) |
| InChIKey | SFTFNJZWZHASAQ-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(Br)=CC(Br)=C1 |
| CAS Datenbank | 618-58-6(CAS DataBase Reference) |
| NIST chemische Informationen | 3,5-Dibromobenzoic acid(618-58-6) |
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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163990 |
| RTECS-Nr. | DG6290010 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,5-Dibromobenzoic acid may be used for the syntheses (+)-menthyl 3,5-dibromobenzoate, di-tert-butyl 4-[2-(tert-butoxycarbonyl)ethyl]-4-(3,5-dibromobenzamido)heptanedioate2, (L)-methyl 2-(3,5-dibromobenzamido)-3-phenylpropanoate.