HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
m-Cyanbenzoesure
3-cyanobenzoate · RARECHEM AL BE 0051 · M-CYANOBENZOIC ACID · 3-CYANOBENZOIC ACID · 3-CARBOXYBENZONITRILE · m-Carboxybenzonitrile · Benzoic acid, m-cyano- · Benzoic acid, 3-cyano-
Identifikatoren & physikalische Daten
| CAS No. | 1877-72-1 |
|---|---|
| Summenformel | C8H5NO2 |
| Durchschnittliche Molmasse | 147,13 g/mol |
| Monoisotopische Masse | 147,0320284 g/mol |
| SMILES | N#Cc1cccc(C(=O)O)c1 |
| InChIKey | GYLKKXHEIIFTJH-UHFFFAOYSA-N |
| PubChem CID | 15875 |
| ChEMBL | CHEMBL66210 |
| EC No. | 217-511-1 |
| DTXSID | DTXSID00172074 |
| Lokaler Name | m-Cyanbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 61,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 203 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 1.48 |
| Schmelzpunkt | 220-224 °C (lit.) |
| Siedepunkt | 267.22°C (rough estimate) |
| Dichte | 1.3067 (rough estimate) |
| Brechungsindex | 1.4700 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 3.60(at 25℃) |
| Farbe | White to almost white |
| BRN | 1862566 |
| InChI | InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11) |
| InChIKey | GYLKKXHEIIFTJH-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=CC(C#N)=C1 |
| CAS Datenbank | 1877-72-1(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 3-cyano-(1877-72-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 75 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3439 |
| Zollcode | 29269090 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36-22 |
| Gefahrenklasse | 6.1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Cyanobenzoic acid was used in the preparation of new Co(II)-doped Zn(II)-tetrazole-benzoate coordination polymers via in situ [2+3] cycloaddition reactions with NaN3 in the presence of Zn(II) and/or Co(II) salts under hydrothermal conditions. It was also used in the synthesis of three-dimensional coordination polymer, [Mn3(OH)2Na2(3-cnba)6]n (3-Hcnba = 3-cyanobenzoic acid).