HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
α-Bromtoluylsaeure
4-(BROMOMETHYL)BENZOIC ACID · 4-Bromomethylbenzoic · ALPHA-BROMO-P-TOLUIC ACID · A-BROMO-P-TOLUIC ACID · α-bromo-p-toluic acid · ALPHA-BROMO-P-TOLUYLIC ACID · P-(BROMOMETHYL)BENZOIC ACID · AKOS BBS-00006715
Identifikatoren & physikalische Daten
| CAS No. | 6232-88-8 |
|---|---|
| Summenformel | C8H7BrO2 |
| Durchschnittliche Molmasse | 215,04 g/mol |
| Monoisotopische Masse | 213,96294156 g/mol |
| SMILES | O=C(O)c1ccc(CBr)cc1 |
| InChIKey | CQQSQBRPAJSTFB-UHFFFAOYSA-N |
| PubChem CID | 22599 |
| ChEMBL | CHEMBL101846 |
| EC No. | 228-343-3 |
| DTXSID | DTXSID7064154 |
| Lokaler Name | α-Bromtoluylsaeure |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 139 |
| Schmelzpunkt | 224-229 °C(lit.) |
| Siedepunkt | 252.95°C (rough estimate) |
| Dichte | 1.5313 (rough estimate) |
| Brechungsindex | 1.5500 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| pKa (Säurekonstante) | 4.10±0.10(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to beige |
| Löslichkeit | Soluble in water. |
| BRN | 1862870 |
| InChI | InChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11) |
| InChIKey | CQQSQBRPAJSTFB-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(CBr)C=C1 |
| CAS Datenbank | 6232-88-8(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 4-(bromomethyl)- (6232-88-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (17%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 4-(bromomethyl)-Benzoic acid, 4-(bromomethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Corr. 1C (17%) |
| F | 19-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3261 |
| Zollcode | 29163900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi,C |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 8 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-(Bromomethyl)benzoic Acid is an intermediate in the synthesis of Eprosartan (E590100), a prototype of the imidazoleacrylic acid angiotensin II receptor antagonists used as an antihypertensive agent.