HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Brom-3-methylbenzoesure
Fluralaner-017 · 4-Bromo-3-methyl · RARECHEM AL BO 1293 · 4-Bromo-3-methylbenz · 4-BROMO-M-TOLUIC ACID · Fluralaner Impurity 37 · 4-Bromo-3-methylbenzoicaci · 4-BROMO-3-METHYLBENZOIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 7697-28-1 |
|---|---|
| Summenformel | C8H7BrO2 |
| Durchschnittliche Molmasse | 215,04 g/mol |
| Monoisotopische Masse | 213,96294156 g/mol |
| SMILES | Cc1cc(C(=O)O)ccc1Br |
| InChIKey | KWVXDZLVCISXIB-UHFFFAOYSA-N |
| PubChem CID | 82131 |
| EC No. | 231-713-7 |
| DTXSID | DTXSID20227752 |
| Lokaler Name | 4-Brom-3-methylbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| 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 | 212-216 °C(lit.) |
| Siedepunkt | 311.4±30.0 °C(Predicted) |
| Dichte | 1.599±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 4.04±0.10(Predicted) |
| Aggregatzustand | Powder |
| Farbe | Yellow to orange to tan |
| BRN | 2356649 |
| InChI | InChI=1S/C8H7BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11) |
| InChIKey | KWVXDZLVCISXIB-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(Br)C(C)=C1 |
| CAS Datenbank | 7697-28-1(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 77 reports by companies from 10 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 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
4-Bromo-3-methylbenzoic acid serves as a precursor for synthesizing derivatives of 1-isopropyl-3-acyl-5-methyl-benzimidazol-one, which exhibit antifungal activity against B. cinerea [4]. The compound undergoes esterification when refluxed with methanol and concentrated sulfuric acid [5].