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Methyl-4-cyanbenzoat
RARECHEM AL BF 0074 · SPECS AC-907/25014377 · Methy-4-cyanobenzoate · Methyl-4-Cyanobenoate · METHYL P-CYANOBENZOATE · LABOTEST-BB LT00159784 · METHYL 4-CYANOBENZOATE · Methyle4-cyanobenzoate
Identifikatoren & physikalische Daten
| CAS No. | 1129-35-7 |
|---|---|
| Summenformel | C9H7NO2 |
| Durchschnittliche Molmasse | 161,16 g/mol |
| Monoisotopische Masse | 161,04767846 g/mol |
| SMILES | COC(=O)c1ccc(C#N)cc1 |
| InChIKey | KKZMIDYKRKGJHG-UHFFFAOYSA-N |
| PubChem CID | 70791 |
| EC No. | 214-443-4 |
| DTXSID | DTXSID9022150 |
| Lokaler Name | Methyl-4-cyanbenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 50,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 208 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Schmelzpunkt | 65-67 °C(lit.) |
| Siedepunkt | 142-144 °C12 mm Hg(lit.) |
| Dichte | 1.2480 (rough estimate) |
| Brechungsindex | 1.5050 (estimate) |
| Flammpunkt | 142-144°C/12mm |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform, Ethyl AcetateInsoluble in water. Soluble in chloroform and ethyl acetate. |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to off-white |
| BRN | 1866980 |
| InChI | 1S/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H3 |
| InChIKey | KKZMIDYKRKGJHG-UHFFFAOYSA-N |
| SMILES | COC(=O)c1ccc(cc1)C#N |
| CAS Datenbank | 1129-35-7(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Cyanobenzoic acid methyl ester(1129-35-7) |
| EPA chemische Informationen | Methyl 4-cyanobenzoate (1129-35-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzoic acid, 4-cyano-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (12.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3439 |
| Zollcode | 29269090 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 22-24/25-60-36/37-26-9 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
Methyl 4-cyanobenzoate, which is 4-cyanobenzoic acid or its methyl ester, is an intermediate used in various applications, such as pharmaceuticals, pesticides, precursors of liquid crystals, and/or functional polymer monomers.
Verwenden
Methyl 4-Cyanobenzoate (cas# 1129-35-7) is a compound useful in organic synthesis.