HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Methoxyphenylacetonitril
2-(4-METHOXYPHENYL)ACETONITRILE · 4-Methoxyphenyl · PARA METHOXY PHENYL ACETONITRILE · P-ANISYL CYANIDE · (4-METHOXYPHENYL)ACETONITRILE · NSC 96 · PAI 106 · JACS-104-47-2
Identifikatoren & physikalische Daten
| CAS No. | 104-47-2 |
|---|---|
| Summenformel | C9H9NO |
| Durchschnittliche Molmasse | 147,17 g/mol |
| Monoisotopische Masse | 147,06841391 g/mol |
| SMILES | COc1ccc(CC#N)cc1 |
| InChIKey | PACGLQCRGWFBJH-UHFFFAOYSA-N |
| PubChem CID | 66031 |
| ChEMBL | CHEMBL2228958 |
| EC No. | 203-206-0 |
| DTXSID | DTXSID0051526 |
| Lokaler Name | 4-Methoxyphenylacetonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 33 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 150 |
| SpringerMaterials Properties | Optical coefficient |
| LogP (Verteilungskoeffizient) | 1.7 |
| Collision Cross Section | 127.3 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID0051526] |
| Schmelzpunkt | 8 °C |
| Siedepunkt | 286-287 °C (lit.) |
| Dichte | 1.085 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.531(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | 0.01g/l |
| Aggregatzustand | Liquid |
| Wichte | 1.085 |
| Farbe | Clear colorless to slightly yellow |
| pH | 4.5 (100g/l, H2O, 20℃)suspension |
| Explosionsgrenze | 1.2-9.4%(V) |
| BRN | 509162 |
| InChI | 1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3 |
| InChIKey | PACGLQCRGWFBJH-UHFFFAOYSA-N |
| SMILES | COc1ccc(CC#N)cc1 |
| CAS Datenbank | 104-47-2(CAS DataBase Reference) |
| NIST chemische Informationen | Benzeneacetonitrile, 4-methoxy-(104-47-2) |
| EPA chemische Informationen | Benzeneacetonitrile, 4-methoxy- (104-47-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.DangerH301 (98%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzeneacetonitrile, 4-methoxy-(4-Methoxyphenyl) acetonitrile: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (98%) |
| F | 8 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3276 6.1/PG 3 |
| Zollcode | 29269095 |
| RTECS-Nr. | AM0810000 |
| R-Sätze (R) | 20/21/22-36/37/38-52/53-25 |
| Gefahrensymbole | Xn,T,Xi |
| Sicherheitshinweise (S) | 26-37/39-36/37-61-45-36 |
| Gefahrenklasse | 6.1Acute Tox. 3 OralAquatic Chronic 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
4-Methoxybenzyl cyanide is used in the biosynthesis of p-methoxyphenylacetic acid by immobilized Bacillus subtilis ZJB-063.