5-Methoxysalicylsure
2-HYDROXY-5-METHOXYBENZOIC ACID · 5-MeOSA · RARECHEM AL BO 0993 · acid5-methoxysalicylic · LABOTEST-BB LT00847979 · 6-HYDROXY-3-ANISIC ACID · 2-hydroxy-m-anisic acid · 5-METHOXYSALICYLIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 2612-02-4 |
|---|---|
| Summenformel | C8H8O4 |
| Durchschnittliche Molmasse | 168,15 g/mol |
| Monoisotopische Masse | 168,04225874 g/mol |
| SMILES | COc1ccc(O)c(C(=O)O)c1 |
| InChIKey | IZZIWIAOVZOBLF-UHFFFAOYSA-N |
| PubChem CID | 75787 |
| ChEMBL | CHEMBL452949 |
| ChEBI | CHEBI:89830 |
| EC No. | 220-037-8 |
| DTXSID | DTXSID0062551 |
| Lokaler Name | 5-Methoxysalicylsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,8 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 168 |
| Löslichkeit | 9 mg/mLDMSO (Slightly), Methanol (Slightly)1.7 g/L (10 ºC) |
| Schmelzpunkt | 142 - 146 °C141-143 °C(lit.) |
| Physical Description | Solid |
| Siedepunkt | 217.07°C (rough estimate) |
| Dichte | 1.1816 (rough estimate) |
| Brechungsindex | 1.4611 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Fine Crystalline Powder |
| pKa (Säurekonstante) | 3.01±0.10(Predicted) |
| Farbe | Beige |
| BRN | 2209647 |
| InChI | 1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) |
| InChIKey | IZZIWIAOVZOBLF-UHFFFAOYSA-N |
| SMILES | COc1ccc(O)c(c1)C(O)=O |
| LogP (Verteilungskoeffizient) | 2.100 (est) |
| CAS Datenbank | 2612-02-4(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 2-hydroxy-5-methoxy- (2612-02-4) |
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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzoic acid, 2-hydroxy-5-methoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29189900 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
5-Methoxysalicylic acid is a chemical compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. It is a component of castoreum, the exudate from the castor sacs of the mature beaver.A mixture of 5-methoxysalicylic acid and spermine can be used as a matrix for oligonucleotides analysis in MALDI mass spectrometry.It is an isomer of vanillic acid.2-Hydroxy-5-methoxybenzoic acid is matrix additive which enhances the electrical conductivity of the matrix crystal during matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS).
Verwenden
5-Methoxysalicylic acid was used to evaluate MALDI matrix/solvent combinations for intact spore mass spectrometry of Fusarium species.