Grundinformationen
- Standard-SMILES
CC(=O)C(C#N)c1ccccc1- InChIKey
KHNWFTMUBKJWRZ-UHFFFAOYSA-N- Summenformel
- C10H9NO
- Durchschnittliche Molmasse
- 159,18 g/mol
- Monoisotopische Masse
- 159,06841391
Namen und Bezeichner
- Bevorzugter Name
- Alpha-phenylacetoacetonitrile
- IUPAC
- 3-oxo-2-phenylbutanenitrile
- Lokaler Name
- α-Acetylphenylacetonitril
- Englischer Name
- 2-Phenylacetoacetonitrile
- Summenformel
- C10H9NO
- Molmasse
- 159.19
Namen und Synonyme
alpha-PhenylacetoacetonitrileRefChem:1110722-Phenylacetoacetonitrile4468-48-83-Oxo-2-phenylbutanenitrilealpha-AcetylphenylacetonitrileAcetonitrile, phenylacetoUSAF PE-1Acetoacetonitrile, 2-phenyl-a-acetylphenylacetonitrile1-Cyano-1-phenyl-2-propanoneBenzeneacetonitrile, alpha-acetyl-
Weitere Namen anzeigen
α-Acetylphenylacetonitrile2-Phenyl-3-oxobutanenitrile3-OXO-2-PHENYLBUTYRONITRILEA-ACETYL BENZENEACETONITRIDE2-OXO-1-PHENYLPROPYL CYANIDEBENZENEACETONITRILE, -ACETYL-2-acetyl-2-phenyl-acetonitril
120065-76-12-Acetyl-2-phenylacetonitrileNSC 25183ACETONITRILE, 2-ACETYL-2-PHENYL-Benzeneacetonitrile, .alpha.-acetyl-NSC 11777NSC 55206.alpha.-Phenylacetoacetonitrile
Datenbank-Bezeichner
- CAS
4468-48-8- PubChem CID
- 20547
- DTXSID
DTXSID70863402- UNII
- 302PX39407
- EC Number
- 224-737-4
- Nikkaji
- J30.662B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 40,9 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 207
Physikochemische Eigenschaften
- Schmelzpunkt
- 92 · 92-94 °C(lit.)
- Siedepunkt
- 284.68 °C · 284.68°C (rough estimate)
- Dichte
- 1.1202 · 1.1202 (rough estimate)
- Brechungsindex
- 1.546 · 1.5460 (estimate)
- storage temp.
- -20 °C · -20°C Freezer
- Löslichkeit
- 30 mg/ml; · DMF: 30 mg/ml; DMF:PBS (pH 7.2); (1:7): 0.12 mg/ml; DMSO: 25 mg/ml; Ethanol: 15 mg/ml
- Aggregatzustand
- A crystalline solid
- Farbe
- Crystals from EtOH (aq) or EtOAc/pet ether
- CAS Datenbank
- 4468 · 4468-48-8(CAS DataBase Reference)
- EPA chemische Informationen
- Benzeneacetonitrile, .alpha.-acetyl- (4468-48-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (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 exposure; Respiratory 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.
Gefahrenhinweise
Regulatory Information
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 CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)
Regulatorische Informationen
Regulatory Information
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)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3439 6.1/PG 3
- hs_code
- 2926907090
- RTECS-Nr.
- AL7708000
- risk_code
- 20/21/22-36/37/38
- Toxizität
- LD50 ipr-mus: 200 mg/kg NTIS** AD277-689
- hazard_code
- Xn,Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
Chemie und Industrie
Verwendung und Herstellung
DEA Listed Chemicals
Alpha-phenylacetoacetonitrile and its salts, optical isomers, and salts of optical isomers (APAAN)
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)
General Manufacturing InformationBenzeneacetonitrile, .alpha.-acetyl-: INACTIVE
Anwendungen
Verwenden2-Phenylacetoacetonitrile is an analytical reference standard categorized as a precursor in the synthesis of amphetamines.This product is intended for research and forensic applications.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Zugehörige Reaktionen
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