3-Methylbenzoylacetonitrile

The Benzenepropanenitrile,3-methyl-beta-oxo-, with the CAS registry number 53882-81-8, is also known as 3-Toluoylacetonitrile. This chemical's molecular formula is C₁₀H₉NO and molecular weight is 159.18. What's more, its IUPAC name is 3-(3-methylphenyl)-3-oxopropanenitrile. The product should be sealed and stored in cool and dry place.

Physical properties of Benzenepropanenitrile,3-methyl-beta-oxo-: (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): 1.3; (5)ACD/BCF (pH 5.5): 7.16; (6)ACD/BCF (pH 7.4): 5.27; (7)ACD/KOC (pH 5.5): 142.21; (8)ACD/KOC (pH 7.4): 104.71; (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: 146.5 °C ; (20) Enthalpy of Vaporization: 56.01 kJ/mol; (21)Boiling Point: 318.6 °C at 760 mmHg ; (22)Vapour Pressure: 0.000358 mmHg at 25°C.

Use of 3-Methylbenzoylacetonitrile: it can be used to produce 2-(3-methyl-benzoyl)-butyronitrile at Ambient temperature. It will need reagent acetaldehyde and solvent H₂O and petroleum ether with reaction time of 24 hours. The yield is about 75%.

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. 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(c1cc(ccc1)C)CC#N
(2)InChI:InChI=1/C10H9NO/c1-8-3-2-4-9(7-8)10(12)5-6-11/h2-4,7H,5H2,1H3
(3)InChIKey:IVLKDYOTZMFMLO-UHFFFAOYAU