Welcome to LookChem.com Sign In|Join Free
  • or
Home > Products >  > 

2-Phenylacetoacetonitrile

Related Products

Hot Products

This product is a nationally controlled contraband, and the Lookchem platform doesn't provide relevant sales information.
Name

2-Phenylacetoacetonitrile

EINECS 224-737-4
CAS No. 4468-48-8 Density 1.086 g/cm3
PSA 40.86000 LogP 1.88278
Solubility N/A Melting Point 92-94 °C(lit.)
Formula C10H9NO Boiling Point 235.6 °C at 760 mmHg
Molecular Weight 159.188 Flash Point 96.3 °C
Transport Information UN 3439 Appearance white crystalline
Safety 26-37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 4468-48-8 (2-Phenylacetoacetonitrile) Hazard Symbols IrritantXi,HarmfulXn
Synonyms

Acetoacetonitrile,2-phenyl- (7CI,8CI);1-Cyano-1-phenylpropan-2-one;2-Acetyl-2-phenylacetonitrile;3-Oxo-2-phenylbutanenitrile;NSC 11777;NSC25183;NSC 55206;α-Acetylphenylacetonitrile;α-Phenylacetoacetonitrile;α-Acetyl Benzeneacetonitride;

Article Data 43

2-Phenylacetoacetonitrile Consensus Reports

CYANIDE and its compounds are on the Community Right-To-Know List. Reported in EPA TSCA Inventory.

2-Phenylacetoacetonitrile Specification

This chemical is called Benzeneacetonitrile, alpha-acetyl-, and it's also named as alpha-Acetylphenylacetonitrile. With the molecular formula of C10H9NO, its product category is Pharmaceutical Intermediates. The CAS registry number of this chemical is 4468-48-8. Additionally, this chemical should be sealed in the cool and dry place, away from oxides. 

Other characteristics of the Benzeneacetonitrile, alpha-acetyl- can be summarised as followings: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 40.86 Å2; (7)Index of Refraction: 1.526; (8)Molar Refractivity: 45.01 cm3; (9)Molar Volume: 146.5 cm3; (10)Polarizability: 17.84×10-24cm3; (11)Surface Tension: 43.1 dyne/cm; (12)Density: 1.086 g/cm3; (13)Flash Point: 96.3 °C; (14)Enthalpy of Vaporization: 47.24 kJ/mol; (15)Boiling Point: 235.6 °C at 760 mmHg; (16)Vapour Pressure: 0.0496 mmHg at 25°C.

Production method of this chemical: Benzene acetonitrile, sodium ethoxide and ethyl acetate reflux for 2 hours, then take the neutralization reaction with hydrochloric acid, you will finally get Benzeneacetonitrile, alpha-acetyl-.

Uses of this chemical: The Benzeneacetonitrile, alpha-acetyl- could react with ethanol, and obtain the 3-oxo-2-phenyl-butyrimidic acid ethyl ester. This reaction needs the reagent of HCl. The yield is 47 %. In addition, this reaction should be taken for 5 hours.

The Benzeneacetonitrile, alpha-acetyl- could react with ethanol, and obtain the 3-oxo-2-phenyl-butyrimidic acid ethyl ester

When you are using this chemical, please be cautious about it as the following: This chemical is irritating / harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(C(C#N)c1ccccc1)C
2.InChI: InChI=1/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3
3.InChIKey: KHNWFTMUBKJWRZ-UHFFFAOYAL

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg)   National Technical Information Service. Vol. AD277-689,