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2-Brom-5-methoxybenzoesure
RARECHEM AL BE 1111 · 2-BROMO-5-METHOXYBENZOIC ACID · Benzoic acid, 2-bromo-5-methoxy- · 2-Bromo-5-methoxybenzoic Acid >2-Bromo-5-methoxybenzoic acid,97% · 2-BROMO-5-METHOXYBENZOIC ACID 98% · 2-Bromo-5-methoxybenzoic acid, 98+% · 2-Bromo-5-methoxybenzoic acid (ACI) · 4-Bromo-3-carboxyanisole, 6-Bromo-m-anisic acid
Identifikatoren & physikalische Daten
| CAS No. | 22921-68-2 |
|---|---|
| Summenformel | C8H7BrO3 |
| Durchschnittliche Molmasse | 231,04 g/mol |
| Monoisotopische Masse | 229,95785618 g/mol |
| SMILES | COc1ccc(Br)c(C(=O)O)c1 |
| InChIKey | ODHJOROUCITYNF-UHFFFAOYSA-N |
| PubChem CID | 89906 |
| EC No. | 245-329-2 |
| DTXSID | DTXSID80177466 |
| Lokaler Name | 2-Brom-5-methoxybenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 172 |
| Schmelzpunkt | 157-159 °C (lit.) |
| Siedepunkt | 337.8±27.0 °C(Predicted) |
| Dichte | 1.625±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform, DMSO, Methanol |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 2.73±0.10(Predicted) |
| Farbe | White to Off-White |
| BRN | 639763 |
| InChI | InChI=1S/C8H7BrO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) |
| InChIKey | ODHJOROUCITYNF-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(OC)=CC=C1Br |
| CAS Datenbank | 22921-68-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (55.6%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 18 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 11-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22617 |
| Hazard Classes and Categories | Acute Tox. 4 (55.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29189900 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Bromo-5-methoxybenzoic acid is suitable for use in the syntheses of urolithin derivatives. It may be used in the synthesis of the following:substituted aminobenzacridines8-chloro-2-methoxydibenzo[b,f]thiepin-10(11H)-one and its 3-methoxy derivativeisoindolinone derivatives