ACETONITRILE-D3

The Acetonitrile-2,2,2-d3, with CAS registry number 2206-26-0, belongs to the following product categories: (1)Analytical Chemistry; (2)Deuterated Compounds for NMR; (3)NMR Spectrometry. It has the systematic name of (~2~H_3_)acetonitrile. This chemical is a kind of colourless liquid. And the chemical formula of this chemical is C₂D₃N. What's more, its EINECS is 218-616-5.

Physical properties of Acetonitrile-2,2,2-d3: (1)ACD/LogP: -0.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.45; (4)ACD/LogD (pH 7.4): -0.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.61; (8)ACD/KOC (pH 7.4): 13.61; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å²; (13)Index of Refraction: 1.33; (14)Molar Refractivity: 11.22 cm³; (15)Molar Volume: 54.9 cm³; (16)Polarizability: 4.45×10^-24cm³; (17)Surface Tension: 22.7 dyne/cm; (18)Density: 0.802 g/cm³; (19)Flash Point: 5.6 °C; (20)Enthalpy of Vaporization: 29.75 kJ/mol; (21)Boiling Point: 63.5 °C at 760 mmHg; (22)Vapour Pressure: 171 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Acetonitrile-2,2,2-d3 is highly flammable, so keep it away from sources of ignition. This chemical is harmful by inhalation, in contact with skin and if swallowed. And it is toxic by inhalation, in contact with skin and if swallowed. It irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. After using it, take off immediately all contaminated clothing. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])([2H])C#N
(2)InChI: InChI=1/C2H3N/c1-2-3/h1H3/i1D3
(3)InChIKey: WEVYAHXRMPXWCK-FIBGUPNXEG
(4)Std. InChI: InChI=1S/C2H3N/c1-2-3/h1H3/i1D3
(5)Std. InChIKey: WEVYAHXRMPXWCK-FIBGUPNXSA-N