HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
m-Hydroxybenzonitril
3-HYDROXYBENZONITRILE · Benzonitrile, 3-hydroxy- · AKOS B004111 · M-CYANOPHENOL · 3-CYANOPHENOL · 3-Cyanophenol>3-Cyanophenol,97% · 3-CYANOPHENOL 97% · 3-Cyanophenol ,99%
Identifikatoren & physikalische Daten
| CAS No. | 873-62-1 |
|---|---|
| Summenformel | C7H5NO |
| Durchschnittliche Molmasse | 119,12 g/mol |
| Monoisotopische Masse | 119,03711378 g/mol |
| SMILES | N#Cc1cccc(O)c1 |
| InChIKey | SGHBRHKBCLLVCI-UHFFFAOYSA-N |
| PubChem CID | 13394 |
| ChEMBL | CHEMBL294016 |
| EC No. | 212-845-4 |
| DTXSID | DTXSID10236272 |
| Lokaler Name | m-Hydroxybenzonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 44 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 135 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Schmelzpunkt | 78-81 °C(lit.) |
| Siedepunkt | 222.38°C (rough estimate) |
| Dichte | 1.1871 (rough estimate) |
| Brechungsindex | 1.5800 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 8.61(at 25℃) |
| Farbe | Almost white to light brown |
| Löslichkeit | Slightly soluble in water. |
| BRN | 2041515 |
| Henry-Konstante | 4.0×104 mol/(m3Pa) at 25℃, Hilal et al. (2008) |
| InChI | InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H |
| InChIKey | SGHBRHKBCLLVCI-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=CC(O)=C1 |
| CAS Datenbank | 873-62-1(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Hydroxybenzoic acid nitrile(873-62-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 2 |
| UN-Transportnummer | 3276 |
| Zollcode | 29089990 |
| R-Sätze (R) | 22-36/37/38-20/21/22 |
| Gefahrensymbole | Xn |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 26-36-45-36/37/39 |
| Gefahrenklasse | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Hydroxybenzonitrile, is an intermediate that can be used for the synthesis of new Serotonin 5-HT1A receptor agonists having antinociceptive activity in vivo.