2,6-DIMETHYLPHENYLACETONITRILE

The Benzeneacetonitrile, 2,6-dimethyl-, with the CAS registry number 54708-14-4, is also known as (2,6-Dimethylphenyl)acetonitrile. This chemical's molecular formula is C₁₀H₁₁N and molecular weight is 145.2. What's more, its IUPAC name is 2-(2,6-dimethylphenyl)acetonitrile.

Physical properties of Benzeneacetonitrile, 2,6-dimethyl- are: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.37; (4)ACD/LogD (pH 7.4): 2.37; (5)ACD/BCF (pH 5.5): 37.2; (6)ACD/BCF (pH 7.4): 37.2; (7)ACD/KOC (pH 5.5): 463.25; (8)ACD/KOC (pH 7.4): 463.25; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Å²; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 45.36 cm³; (15)Molar Volume: 148.1 cm³; (16)Polarizability: 17.98×10^-24cm³; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 0.979 g/cm³; (19)Flash Point: 122.9 °C; (20)Enthalpy of Vaporization: 49.89 kJ/mol; (21)Boiling Point: 261.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0117 mmHg at 25°C.

Preparation of Benzeneacetonitrile, 2,6-dimethyl-: this chemical can be prepared by carbonic acid cyano-(2,6-dimethyl-phenyl)-methyl ester ethyl ester at the temperature of 20 °C. This reaction will need reagent H₂ and solvent ethyl acetate. This reaction will also need catalyst Pd-C. The yield is about 40%.

Uses of Benzeneacetonitrile, 2,6-dimethyl-: it can be used to produce 2,7-diamino-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidine by heating. It will need reagent NaH and solvent 2-ethoxy-ethanol with the reaction time of 4 hours. The yield is about 32%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. You should not breathe dust. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C(=CC=C1)C)CC#N
(2)InChI: InChI=1S/C10H11N/c1-8-4-3-5-9(2)10(8)6-7-11/h3-5H,6H2,1-2H3
(3)InChIKey: ABOLDLVTFQCAHP-UHFFFAOYSA-N