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Methylcyanacetat
Methyl 2-cyanoacetate · CYANOACETIC ACID METHYL ESTER · 2-cyanopropanoate · MCYA · usafkf-22 · USAF kf-22 · 25KG,100KG,1T · Methylcyanacetat
Identifikatoren & physikalische Daten
| CAS No. | 105-34-0 |
|---|---|
| Summenformel | C4H5NO2 |
| Durchschnittliche Molmasse | 99,09 g/mol |
| Monoisotopische Masse | 99,0320284 g/mol |
| SMILES | COC(=O)CC#N |
| InChIKey | ANGDWNBGPBMQHW-UHFFFAOYSA-N |
| PubChem CID | 7747 |
| ChEMBL | CHEMBL1532013 |
| ChEBI | CHEBI:51928 |
| EC No. | 203-288-8 |
| DTXSID | DTXSID8033649 |
| Lokaler Name | Methylcyanacetat |
Chemische & physikalische Eigenschaften
| XLogP | -0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 50,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 110 |
| Stoffklassen | Nitrogen Compounds -> Nitriles |
| SpringerMaterials Properties | Moessbauer quadrupole effect |
| Dampfdruck | 0.13 [mmHg]0.2 mm Hg ( 20 °C) |
| Physical Description | Colorless liquid with a mild odor[Alfa Aesar MSDS] |
| Schmelzpunkt | -13 °C |
| Siedepunkt | 204-207 °C(lit.) |
| Dichte | 1.123 g/mL at 25 °C(lit.) |
| Dampfdichte | 3.41 (vs air) |
| Brechungsindex | n20/D 1.417(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | 54g/l54 g/L (20 ºC) |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 2.75±0.10(Predicted) |
| Farbe | Clear colorless to very slightly yellow |
| BRN | 773945 |
| Henry-Konstante | 3.5×101 mol/(m3Pa) at 25℃, Ebert et al. (2023) |
| Dielektrizitätskonstante | 29.4(21℃) |
| InChI | 1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3 |
| InChIKey | ANGDWNBGPBMQHW-UHFFFAOYSA-N |
| SMILES | COC(=O)CC#N |
| LogP (Verteilungskoeffizient) | -0.47 at 25℃ |
| CAS Datenbank | 105-34-0(CAS DataBase Reference) |
| NIST chemische Informationen | Acetic acid, cyano-, methyl ester(105-34-0) |
| EPA chemische Informationen | Acetic acid, cyano-, methyl ester (105-34-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 19% (52 of 273) of reports.WarningH319 (81%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 273 reports by companies from 8 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Acetic acid, cyano-, methyl esterStatus: Active Update: 05-11-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/5657Acetic acid, cyano-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A strong eye irritant[Alfa Aesar MSDS] See Ethyl cyanoacetate. |
| Hazard Classes and Categories | Eye Irrit. 2 (81%) |
| Unerwünschte Wirkungen | Other Poison - Chemical Asphyxiant |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29269095 |
| RTECS-Nr. | AG4375000 |
| Toxizität | guinea pig,LDLo,skin,400mg/kg (400mg/kg),"Prehled Prumyslove ToxikologieOrganicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 920, 1986. |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2 |
Anwendungen & Verwendung
Verwenden
Methyl cyanoacetate is an intermediate in the preparation of α-cyanoacrylate, malononitrile, 1,1-cyclohexanediacetic acid dye. It is used as UV absorber or stabiliser, intermediate for pharmaceuticals. It may be used in the synthesis of various 1,2,5-tricarbonyl compounds.