HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,5-Dimethoxybenzoesure
AKOS 227-39 · AURORA 8636 · AKOS BBS-00007826 · TIMTEC-BB SBB007798 · RARECHEM AL BO 0044 · 3,5-Dimethoxybenzoic · OTAVA-BB BB7013191651 · 3,5-dimethoxy-benzoicaci
Identifikatoren & physikalische Daten
| CAS No. | 1132-21-4 |
|---|---|
| Summenformel | C9H10O4 |
| Durchschnittliche Molmasse | 182,17 g/mol |
| Monoisotopische Masse | 182,0579088 g/mol |
| SMILES | COc1cc(OC)cc(C(=O)O)c1 |
| InChIKey | IWPZKOJSYQZABD-UHFFFAOYSA-N |
| PubChem CID | 14332 |
| ChEMBL | CHEMBL488610 |
| ChEBI | CHEBI:142601 |
| EC No. | 214-473-8 |
| DTXSID | DTXSID3061550 |
| Lokaler Name | 3,5-Dimethoxybenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 168 |
| Stoffklassen | Other Classes -> Benzoic Acid Derivatives |
| SpringerMaterials Properties | Boiling point |
| LogP (Verteilungskoeffizient) | 2.19 |
| Physical Description | Beige powder[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 178-180 °C (lit.) |
| Siedepunkt | 275.56°C (rough estimate) |
| Dichte | 1.2481 (rough estimate) |
| Brechungsindex | 1.4500 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | almost transparency in hot Methanol |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 3.96±0.10(Predicted) |
| Farbe | Almost white to light beige-pink |
| BRN | 511834 |
| InChI | 1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11) |
| InChIKey | IWPZKOJSYQZABD-UHFFFAOYSA-N |
| SMILES | COc1cc(OC)cc(c1)C(O)=O |
| LogP (Verteilungskoeffizient) | 2.190 |
| CAS Datenbank | 1132-21-4(CAS DataBase Reference) |
| NIST chemische Informationen | 3,5-Dimethoxybenzoic acid(1132-21-4) |
| EPA chemische Informationen | Benzoic acid, 3,5-dimethoxy- (1132-21-4) |
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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 3,5-dimethoxy-Benzoic acid, 3,5-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritant[Sigma-Aldrich MSDS] See 2-Methoxybenzoic acid. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29189090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,5-Dimethoxybenzoic acid (3,5-DmeoxBA) can be used as a reactant for the synthesis of:5,7-Dimethoxy-3,4-diphenylisocoumarin by coupling with diphenylacetylene.Biotin dimedone, a reagent used in the study of protein sulfenation.It can also be used as a ligand to synthesize lanthanide complexes [Ln(3,5-DmeoxBA)3(phen)]2; where phen is 1,10-phenanthroline.