HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Amino-4-Bromobenzoic Acid
3-Amino-4-bromobenzoic acid · Benzoic acid, 3-amino-4-bromo- · 3-Amino-4-bromobenzoic Acid >3-Amino-4-bromobenzoic acid 97% · 3-Amino-4-bromobenzoic acid, 97%, · 3-Amino-4-bromobenzoic acid USP/EP/BP
Identifikatoren & physikalische Daten
| CAS No. | 2840-29-1 |
|---|---|
| Summenformel | C7H6BrNO2 |
| Durchschnittliche Molmasse | 216,03 g/mol |
| Monoisotopische Masse | 214,95819053 g/mol |
| SMILES | Nc1cc(C(=O)O)ccc1Br |
| InChIKey | TZFJADFQEBASQU-UHFFFAOYSA-N |
| PubChem CID | 3418752 |
| ChEMBL | CHEMBL4890430 |
| EC No. | 628-501-5 |
| DTXSID | DTXSID00392316 |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 163 |
| Schmelzpunkt | 226-230 °C |
| Siedepunkt | 371.0±32.0 °C(Predicted) |
| Dichte | 1.793±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Aggregatzustand | powder to crystalline |
| pKa (Säurekonstante) | 4.13±0.10(Predicted) |
| Farbe | White to Light yellow to Light orange |
| Hauptanwendungen | peptide synthesis |
| InChI | 1S/C7H6BrNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11) |
| InChIKey | TZFJADFQEBASQU-UHFFFAOYSA-N |
| SMILES | Nc1cc(ccc1Br)C(O)=O |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (95.2%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (95.2%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1 / PGIII |
| Zollcode | 29224999 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36/37 |
| Gefahrenklasse | 6.1Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
3-Amino-4-bromobenzoic acid is a benzoic acid derivative used in peptide synthesis. The use of 3-Amino-4-bromobenzoic acid as a raw material can be used in the preparation of Ansamitocin Libraries.