HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Brom-2-methylbenzoesure
4-Bromo-2-methyL · Fluralaner-038 · RARECHEM AL BO 0455 · 4-Bromo-2-methylbenz · 4-Bromo-o-toluic acid · Fluralaner Impurity 58 · 4-Bromo-2-methylbenzoic · 5-Bromo-2-carboxytoluene
Identifikatoren & physikalische Daten
| CAS No. | 68837-59-2 |
|---|---|
| Summenformel | C8H7BrO2 |
| Durchschnittliche Molmasse | 215,04 g/mol |
| Monoisotopische Masse | 213,96294156 g/mol |
| SMILES | Cc1cc(Br)ccc1C(=O)O |
| InChIKey | RVCJOGNLYVNRDN-UHFFFAOYSA-N |
| PubChem CID | 99570 |
| EC No. | 272-437-7 |
| DTXSID | DTXSID40218940 |
| Lokaler Name | 4-Brom-2-methylbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 158 |
| Schmelzpunkt | 180-184 °C |
| Siedepunkt | 310.1±30.0 °C(Predicted) |
| Dichte | 1.599±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 3.63±0.25(Predicted) |
| Aggregatzustand | powder to crystal |
| Farbe | White to Almost white |
| Löslichkeit | Insoluble in water. |
| BRN | 2249816 |
| InChI | InChI=1S/C8H7BrO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11) |
| InChIKey | RVCJOGNLYVNRDN-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(Br)C=C1C |
| CAS Datenbank | 68837-59-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (85.4%): 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (85.4%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29163990 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 26-36/37/39-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2 |
| Verpackungsgruppe | Ⅲ |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
A building block which is used in preparation of anthranilic acids possessing antibacterial activity. 4-bromo-2-methylbenzoic acid could be used to synthesis 4-chloro-3'-(2-cyclopentyl-1-oxoisoindolin-5-yl)biphenyl-3-carboxylic acid through Suzuki couplings[1].