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3-Methoxybenzaldehyd
Benzaldehyde, 3-methoxy- · M-ANISALDEHYDE · 3-ANISALDEHYDE · 3-methoxy-benzaldehyd · M-METHOXYBENZALDEHYDE · 3-methoxybenzaldehde · META-ANISALDEHYDE · m-AnisaL
Identifikatoren & physikalische Daten
| CAS No. | 591-31-1 |
|---|---|
| Summenformel | C8H8O2 |
| Durchschnittliche Molmasse | 136,15 g/mol |
| Monoisotopische Masse | 136,0524295 g/mol |
| SMILES | COc1cccc(C=O)c1 |
| InChIKey | WMPDAIZRQDCGFH-UHFFFAOYSA-N |
| PubChem CID | 11569 |
| ChEMBL | CHEMBL22585 |
| ChEBI | CHEBI:136805 |
| EC No. | 209-712-8 |
| DTXSID | DTXSID5044447 |
| Lokaler Name | 3-Methoxybenzaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 112 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 1.710 |
| Aromastoffe | EU Flavoring substances |
| Siedepunkt | 143.00 °C. @ 50.00 mm Hg143 °C50 mm Hg(lit.) |
| Physical Description | Liquid |
| Schmelzpunkt | 187 °C |
| Dichte | 1.117 g/mL at 20 °C(lit.) |
| Dampfdruck | 1.3 hPa (73 °C) |
| Brechungsindex | n20/D 1.553(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | Chloroform, Methanol (Slightly)insoluble |
| Aggregatzustand | Liquid |
| Farbe | Clear pale yellow to yellow |
| Wichte | 1.118 |
| Geruch | at 100.00%. anisic |
| Biologische Quelle | synthetic |
| BRN | 606013 |
| Henry-Konstante | 5.1×100 mol/(m3Pa) at 25℃, Ji et al. (2008) |
| InChI | 1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3 |
| InChIKey | WMPDAIZRQDCGFH-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1cccc(OC)c1 |
| LogP (Verteilungskoeffizient) | 1.710 |
| CAS Datenbank | 591-31-1(CAS DataBase Reference) |
| NIST chemische Informationen | Benzaldehyde, 3-methoxy-(591-31-1) |
| EPA chemische Informationen | Benzaldehyde, 3-methoxy- (591-31-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 6% (5 of 84) of reports.WarningH315 (94%): 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 84 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzaldehyde, 3-methoxy-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzaldehyde, 3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (94%) |
| F | 9-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29124900 |
| RTECS-Nr. | BZ2605000 |
| R-Sätze (R) | 36/37/38-36/38 |
| Toxizität | sce-hmn:lyms 1 mmol/L MUREAV 206,17,88 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 10 - Combustible liquids |
| Selbstentzündungstemperatur | 225 °C |
Anwendungen & Verwendung
Verwenden
3-Methoxybenzaldehyde is used to prepare 3-(3-methoxy-phenyl)-1-phenyl-propenone by reaction with benzldehyde. It is used as an eluent for mono-13C isotopomers of vanillin in normal phase silica gel chromatography. It acts as an inhibitor of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) metabolism.
Herstellung & Synthese
synthetische
3-Methoxybenzaldehyde is obtained by the reaction of m-hydroxybenzaldehyde and dimethyl sulfate.