2,5-Dimethylphenylacetonitrile

The Benzeneacetonitrile,2,5-dimethyl-, with the CAS registry number 16213-85-7, is also known as 2,6-Difluorobenzyl cyanide. It belongs to Aromatic Nitriles. Its EINECS number is 240-339-3. This chemical's molecular formula is C₁₀H₁₁N and molecular weight is 145.20. What's more, its IUPAC name is called 2-(2,5-dimethylphenyl)acetonitrile.

Physical properties of Benzeneacetonitrile,2,5-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 Ų; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 45.36 cm³; (15)Molar Volume: 148.1 cm³; (16)Surface Tension: 37.8 dyne/cm; (17)Density: 0.979 g/cm³; (18)Flash Point: 119.4 °C; (19)Enthalpy of Vaporization: 49.44 kJ/mol; (20)Boiling Point: 256.9 °C at 760 mmHg; (21)Vapour Pressure:  0.015 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-bromo-1,4-dimethyl-benzene. This reaction will need reagent CH₃CH₂(OCH₂CH₂)₂OH, NaNH₂ and solvent 1,2-dimethoxy-ethane. The reaction time is 2 hours with reaction temperature of 45 °C. The yield is about 81%.

When you are using this chemical, please be cautious about it as the following:
It is flammable and is harmful by inhalation, in contact with skin and if swallowed. It is also 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. You need take off immediately all contaminated clothing. Keep this chemical away from sources of ignition - No smoking. You must wear suitable protective clothing, gloves and eye/face protection.

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

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	89mg/kg (89mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#12534,