HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benzoic acid, 3-cyano-, methyl ester
3-CYANOBENZOIC ACID METHYL ESTER · 3-CN-C6H4-COOCH3 · RARECHEM AL BF 0051 · Methyl m-cyanobenzoate · METHYL 3-CYANOBENZOATE · Mehyl3-Cyanobenzaldehyde · 2,7-Naphthyridin-1(6H)-one · Methyl 3-cyanobenzoate, 95+%
Identifikatoren & physikalische Daten
| CAS No. | 13531-48-1 |
|---|---|
| Summenformel | C9H7NO2 |
| Durchschnittliche Molmasse | 161,16 g/mol |
| Monoisotopische Masse | 161,04767846 g/mol |
| SMILES | COC(=O)c1cccc(C#N)c1 |
| InChIKey | XPBHWSMZTSSEJE-UHFFFAOYSA-N |
| PubChem CID | 83554 |
| ChEBI | CHEBI:194897 |
| EC No. | 620-003-6 |
| DTXSID | DTXSID4065521 |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 50,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 216 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Schmelzpunkt | 58 °C |
| Siedepunkt | 267.2±23.0 °C(Predicted) |
| Dichte | 1.18±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| InChI | InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3 |
| InChIKey | XPBHWSMZTSSEJE-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC=CC(C#N)=C1 |
| LogP (Verteilungskoeffizient) | 1.82 |
| CAS Datenbank | 13531-48-1(CAS DataBase Reference) |
| NIST chemische Informationen | 3-CN-C6H4-COOCH3(13531-48-1) |
| EPA chemische Informationen | Benzoic acid, 3-cyano-, methyl ester (13531-48-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.WarningH302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 14-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27433 |
| Hazard Classes and Categories | Acute Tox. 4 (66.7%) |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN3439 |
| Zollcode | 2916399090 |
| R-Sätze (R) | 20/21/22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22-26-36/37/39 |
| Gefahrenklasse | 6.1 |
Anwendungen & Verwendung
Verwenden
3-Cyanobenzoic Acid Methyl Ester, is an intermediate for the synthesis of 3-Carbamoylbenzoic Acid Derivatives as Inhibitors of Human Apurinic/Apyrimidinic Endonuclease 1 (APE1). It can also be used for the preparation of 3-[5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic Acid Sodium Salt (F596070).