HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-(Bromomethyl)benzoic acid
RARECHEM AL BO 0035 · ART-CHEM-BB B019566 · 2-(Bromomethyl)benzo · Imatinib Impurity 67 · 2-Bromomethylbenzoic acid · 2-(Bromomethyl)benzoic 2-(Bromomethyl)benzoic acid · 2-BROMOMETHYL-1-BENZOIC ACID · Alogliptin Related Compound 47
Identifikatoren & physikalische Daten
| CAS No. | 7115-89-1 |
|---|---|
| Summenformel | C8H7BrO2 |
| Durchschnittliche Molmasse | 215,04 g/mol |
| Monoisotopische Masse | 213,96294 g/mol |
| SMILES | O=C(O)c1ccccc1CBr |
| InChIKey | QSLMPDKYTNEMFQ-UHFFFAOYSA-N |
| PubChem CID | 346003 |
| EC No. | 630-158-1 |
| DTXSID | DTXSID30991457 |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 147 |
| Schmelzpunkt | 148-151°C |
| Siedepunkt | 317.1±17.0 °C(Predicted) |
| Dichte | 1.635±0.06 g/cm3(Predicted) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 3.66±0.36(Predicted) |
| Farbe | White |
| Löslichkeit | Insoluble in water. |
| InChI | InChI=1S/C8H7BrO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2,(H,10,11) |
| InChIKey | QSLMPDKYTNEMFQ-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=CC=C1CBr |
| CAS Datenbank | 7115-89-1 |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 2 notifications to the ECHA C&L Inventory.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. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| UN-Transportnummer | UN3261 |
| Zollcode | 29163990 |
| R-Sätze (R) | 34 |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8 |
| Verpackungsgruppe | II |
Anwendungen & Verwendung
Verwenden
2-(Bromomethyl)benzoic acid contains bi functional groups such as benzylic bromide and carboxylic acid are involved in nucleophilic reactions and esterification reactions respectively.