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Benzoylacetonitrile

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Name

Benzoylacetonitrile

EINECS 210-369-1
CAS No. 614-16-4 Density 1.109 g/cm3
Solubility slightly soluble in water Melting Point 78-82 °C
Formula C9H7NO Boiling Point 301.5 °C at 760 mmHg
Molecular Weight 145.16 Flash Point 132.9 °C
Transport Information Appearance Light yellow to yellow-brown crystalline powder
Safety 22-26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 614-16-4 (Benzenepropanenitrile, beta-oxo-) Hazard Symbols HarmfulXn
Synonyms

Acetonitrile,benzoyl- (6CI,7CI,8CI);2-Cyanoacetophenone;3-Oxo-3-phenylpropanenitrile;3-Oxo-3-phenylpropionitrile;3-Phenyl-3-ketopropionitrile;3-Phenyl-3-oxopropanenitrile;Benzoylacetonitrile;Benzoylcyanomethane;Cyanomethyl phenyl ketone;NSC 4713;Phenacyl cyanide;a-Cyanoacetophenone;b-Oxobenzenepropanenitrile;w-Cyanoacetophenone;

 

Benzoylacetonitrile Specification

The Benzenepropanenitrile, beta-oxo-, with the CAS registry number 614-16-4, is also known as Cyanoacetophenone. It belongs to the product categories of Aromatic Nitriles; Aromatics. Its EINECS number is 210-369-1. This chemical's molecular formula is C9H7NO and formula weight is 145.16. What's more, its IUPAC name is called 3-oxo-3-phenylpropanenitrile.

Physical properties of Benzenepropanenitrile, beta-oxo-: (1)ACD/LogP: 0.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.97; (4)ACD/LogD (pH 7.4): 0.82; (5)ACD/BCF (pH 5.5): 3.2; (6)ACD/BCF (pH 7.4): 2.27; (7)ACD/KOC (pH 5.5): 79.87; (8)ACD/KOC (pH 7.4): 56.74; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.86 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 40.82 cm3; (15)Molar Volume: 130.8 cm3; (16)Polarizability: 16.18×10-24cm3; (17)Surface Tension: 45.8 dyne/cm; (18)Density: 1.109 g/cm3; (19)Flash Point: 132.9 °C; (20)Enthalpy of Vaporization: 54.16 kJ/mol; (21)Boiling Point: 301.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00105 mmHg at 25°C;

Preparation: this chemical can be prepared by 3-(5-phenyl-isoxazol-3-ylsulfanyl)-propionic acid. This reaction will need reagent NaOH, and solvent H2O. The reaction time is 15 hours at Ambient temperature. The yield is about 82.5%.

Use of Benzenepropanenitrile, beta-oxo-: it can be used to produce 2-benzoyl-3-furan-2-yl-acrylonitrile. It will need reagent furfural and solvent ethanol with reaction time of 15 mins. The yield is about 92%.

When you are using this chemical, please be cautious about it as the following:
The chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. And please do not breathe dust. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C(c1ccccc1)CC#N
(2)InChI:InChI=1/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2
(3)InChIKey:ZJRCIQAMTAINCB-UHFFFAOYAL

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