HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Bromo-4,5-dimethoxybenzoic acid
Nsc10074 · ST5319516 · 441074_ALDRICH · SR-01000643470-1 · RARECHEM AL BE 0015 · 6-BROMOVERATRIC ACID · 6-BROMO-3,4-DIMETHOXYBENZOIC ACID · 2-Bromo-4,5-dimethoxybenzoic acid
Identifikatoren & physikalische Daten
| CAS No. | 6286-46-0 |
|---|---|
| Summenformel | C9H9BrO4 |
| Durchschnittliche Molmasse | 261,07 g/mol |
| Monoisotopische Masse | 259,96842087 g/mol |
| SMILES | COc1cc(Br)c(C(=O)O)cc1OC |
| InChIKey | HWFCHCRFQWEFMU-UHFFFAOYSA-N |
| PubChem CID | 222963 |
| ChEMBL | CHEMBL349371 |
| EC No. | 628-778-2 |
| DTXSID | DTXSID60278788 |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 209 |
| Schmelzpunkt | 188-190 °C (lit.) |
| Siedepunkt | 337.6±42.0 °C(Predicted) |
| Dichte | 1.571±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 3.00±0.10(Predicted) |
| Aggregatzustand | Powder |
| Farbe | White to cream or yellow |
| InChI | 1S/C9H9BrO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3,(H,11,12) |
| InChIKey | HWFCHCRFQWEFMU-UHFFFAOYSA-N |
| SMILES | COc1cc(Br)c(cc1OC)C(O)=O |
| CAS Datenbank | 6286-46-0(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 43 reports by companies from 6 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 | 29189900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Bromo-4,5-dimethoxybenzoic acid may be used as starting material for the synthesis of norathyriol and urolithins.