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Basic Information
CAS No.: 4468-48-8
Name: 2-Phenylacetoacetonitrile
Article Data: 43
Cas Database
Molecular Structure:
Molecular Structure of 4468-48-8 (2-Phenylacetoacetonitrile)
Formula: C10H9NO
Molecular Weight: 159.188
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;
EINECS: 224-737-4
Density: 1.086 g/cm3
Melting Point: 92-94 °C(lit.)
Boiling Point: 235.6 °C at 760 mmHg
Flash Point: 96.3 °C
Appearance: white crystalline
Hazard Symbols: IrritantXi,HarmfulXn
Risk Codes: 20/21/22-36/37/38
Safety: 26-37/39
Transport Information: UN 3439
PSA: 40.86000
LogP: 1.88278
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This product is a nationally controlled contraband, and the Lookchem platform doesn't provide relevant sales information.

Consensus Reports

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


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

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,