Benzenepropanenitrile, 4-methyl-β-oxo- supplier

Name
4-METHYLBENZOYLACETONITRILE
EINECS
CAS No. 7391-28-8
Article Data48
CAS DataBase
Density 1.081 g/cm³
Solubility
Melting Point 105-108 °C
Formula C₁₀H₉NO
Boiling Point 318.2 °C at 760 mmHg
Molecular Weight 159.188
Flash Point 146.2 °C
Transport Information
Appearance light beige needle-like powder
Safety 26-36/37/39
Risk Codes Xn:Harmful;
Molecular Structure
Hazard Symbols R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.;
Synonyms Acetonitrile,p-toluoyl- (7CI,8CI);(4-Methylbenzoyl)acetonitrile;(p-Methylbenzoyl)acetonitrile;2-Cyano-4'-methylacetophenone;2-Cyano-p-methylacetophenone;3-(4-Methylphenyl)-3-oxopropionitrile;3-Oxo-3-p-tolylpropanenitrile;3-Oxo-3-p-tolylpropionitrile;3-p-Tolyl-3-oxopropionitrile;4-Toluoylacetonitrile;4'-Methyl-2-cyanoacetophenone;p-Toluoylacetonitrile;a-Cyano-p-methylacetophenone;
PSA 40.86000
LogP 2.09138

Benzenepropanenitrile, 4-methyl-β-oxo- Specification

This chemical is called Benzenepropanenitrile, 4-methyl-β-oxo-, and its systematic name is 3-(4-methylphenyl)-3-oxopropanenitrile. With the molecular formula of C₁₀H₉NO, its molecular weight is 159.18. The CAS registry number of this chemical is 7391-28-8.

Other characteristics of the Benzenepropanenitrile, 4-methyl-β-oxo- can be summarised as followings: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.35; (5)ACD/BCF (pH 5.5): 7.17; (6)ACD/BCF (pH 7.4): 5.97; (7)ACD/KOC (pH 5.5): 142.49; (8)ACD/KOC (pH 7.4): 118.53; (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: 1.532; (14)Molar Refractivity: 45.65 cm³; (15)Molar Volume: 147.1 cm³; (16)Polarizability: 18.09×10^-24cm³; (17)Surface Tension: 43.6 dyne/cm; (18)Density: 1.081 g/cm³; (19)Flash Point: 146.2 °C; (20)Enthalpy of Vaporization: 55.97 kJ/mol; (21)Boiling Point: 318.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000367 mmHg at 25°C.

Production method of this chemical: The Benzenepropanenitrile, 4-methyl-β-oxo- could be obtained by the reactant of 2-cyano-3-hydroxy-3-p-tolyl-acrylic acid tert-butyl ester. This reaction needs the reagent of TFA, and the solvent of CH₂Cl₂. The yield is 65 %. In addition, this reaction should be taken for 3.5 hours at the ambient temperature.

Uses of this chemical: The 2-(5-nitro-thiazol-2-yl)-5-p-tolyl-2H-pyrazol-3-ylamine could be obtained by the reactants of Benzenepropanenitrile, 4-methyl-β-oxo- and 2-hydrazino-5-nitro-thiazole. This reaction needs the solvent of ethanol. The yield is 52 %. This reaction should be taken for 42 minutes. The other condition is heating.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1ccc(cc1)C)CC#N
2.InChI: InChI=1/C10H9NO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6H2,1H3
3.InChIKey: AIECDYDQPCANJK-UHFFFAOYAU

Product Name

4-METHYLBENZOYLACETONITRILE

Benzenepropanenitrile, 4-methyl-β-oxo- Specification

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