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m-Anissure
M-ANISIC ACID · M-METHOXYBENZOIC ACID · 3-ANISIC ACID · RMA-108 · NSC 9264 · FEMA 3944 · NSC 27014 · AURORA 4252
Identifikatoren & physikalische Daten
| CAS No. | 586-38-9 |
|---|---|
| Summenformel | C8H8O3 |
| Durchschnittliche Molmasse | 152,15 g/mol |
| Monoisotopische Masse | 152,04734411 g/mol |
| SMILES | COc1cccc(C(=O)O)c1 |
| InChIKey | XHQZJYCNDZAGLW-UHFFFAOYSA-N |
| PubChem CID | 11461 |
| ChEMBL | CHEMBL22425 |
| ChEBI | CHEBI:88458 |
| EC No. | 209-574-9 |
| DTXSID | DTXSID2060410 |
| Lokaler Name | m-Anissure |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 144 |
| LogP (Verteilungskoeffizient) | 2.02 |
| Löslichkeit | soluble in boiling water, organic solventsfreely soluble (in ethanol)95% ethanol: soluble50mg/mL, clear, colorless to faintly yellowSoluble in 95% ethanol (50 mg/ml), water (2 mg/ml at 25°C) and methanol. |
| Siedepunkt | 170.00 to 172.00 °C. @ 10.00 mm Hg170-172 °C170-172 °C/10 mmHg (lit.) |
| Schmelzpunkt | 110.5 °C105-107 °C (lit.) |
| Dampfdruck | 0.0015 [mmHg] |
| Physical Description | White odorless powder[Alfa Aesar MSDS]Solidwhite crystals, practically odourless |
| Kovats Retention Index | 14131404 |
| Dichte | 1.2143 (rough estimate) |
| Brechungsindex | 1.4945 (estimate) |
| FEMA | 3944 | 3-METHOXYBENZOIC ACID |
| Flammpunkt | 170-172°C/10mm |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 4.10(at 25℃) |
| Farbe | Off-white to slightly yellow-beige |
| Biologische Quelle | synthetic |
| JECFA Number | 882 |
| BRN | 508838 |
| InChI | 1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) |
| InChIKey | XHQZJYCNDZAGLW-UHFFFAOYSA-N |
| SMILES | COc1cccc(c1)C(O)=O |
| LogP (Verteilungskoeffizient) | 2.02 |
| CAS Datenbank | 586-38-9(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 3-methoxy-(586-38-9) |
| EPA chemische Informationen | Benzoic acid, 3-methoxy- (586-38-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 3-methoxy-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzoic acid, 3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Intraperitoneal LDLo (mouse) = 250 mg/kg[RTECS] Safe when used as a flavoring agent in food[JECFA] May cause irritation[Alfa Aesar MSDS] See 2-Methoxybenzoic acid. |
| Hazard Classes and Categories | Acute Tox. 4 (95.1%) |
| F | 3 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29189090 |
| RTECS-Nr. | BZ4375000 |
| R-Sätze (R) | 36/37/38-22-20/21/22 |
| Toxizität | LDLo ipr-mus: 250 mg/kg CBCCT* 6,144,54 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Methoxybenzoic acid is used in the synthesis and characterization of 3-methoxybenzoates of europium (III) and gadolinium (III)1. It was used in conversion of aromatic carboxylic acids into methyl esters and reduction to the corresponding primary alcohols using a sodium borohydride-THF-methanol system