HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
α-Acetylphenylacetonitril
alpha-phenylacetoacetonitrile · α-Acetylphenylacetonitrile · 3-Oxo-2-phenylbutanenitrile · ALPHA-ACETYLPHENYLACETONITRILE · 2-Phenyl-3-oxobutanenitrile · 3-OXO-2-PHENYLBUTYRONITRILE · A-ACETYL BENZENEACETONITRIDE · 2-OXO-1-PHENYLPROPYL CYANIDE
Identifikatoren & physikalische Daten
| CAS No. | 4468-48-8 |
|---|---|
| Summenformel | C10H9NO |
| Durchschnittliche Molmasse | 159,18 g/mol |
| Monoisotopische Masse | 159,06841391 g/mol |
| SMILES | CC(=O)C(C#N)c1ccccc1 |
| InChIKey | KHNWFTMUBKJWRZ-UHFFFAOYSA-N |
| PubChem CID | 20547 |
| EC No. | 224-737-4 |
| DTXSID | DTXSID70863402 |
| Lokaler Name | α-Acetylphenylacetonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 207 |
| Schmelzpunkt | 92-94 °C(lit.) |
| Siedepunkt | 284.68°C (rough estimate) |
| Dichte | 1.1202 (rough estimate) |
| Brechungsindex | 1.5460 (estimate) |
| Lagerbedingungen | -20°C Freezer |
| Löslichkeit | DMF: 30 mg/mlDMF:PBS (pH 7.2)(1:7): 0.12 mg/mlDMSO: 25 mg/mlEthanol: 15 mg/ml |
| Aggregatzustand | A crystalline solid |
| Farbe | Crystals from EtOH (aq) or EtOAc/pet ether |
| CAS Datenbank | 4468-48-8(CAS DataBase Reference) |
| EPA chemische Informationen | Benzeneacetonitrile, .alpha.-acetyl- (4468-48-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]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 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | List I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02) |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3439 6.1/PG 3 |
| Zollcode | 2926907090 |
| RTECS-Nr. | AL7708000 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Toxizität | LD50 ipr-mus: 200 mg/kg NTIS** AD277-689 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
2-Phenylacetoacetonitrile is an analytical reference standard categorized as a precursor in the synthesis of amphetamines.This product is intended for research and forensic applications.