IODOETHANE-2,2,2-D3

The Ethane-1,1,1-d3,2-iodo- (8CI,9CI), with the CAS registry number 7439-87-4, has the systematic name of 1,1,1-trideuterio-2-iodo-ethane. It is a kind of colourless liquid which is incompatible with strong bases, magnesium and strong oxidizing agents. And the molecular formula of the chemical is C₂H₂D₃I.

The characteristics of Ethane-1,1,1-d3,2-iodo- (8CI,9CI) are as followings: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.03; (4)ACD/LogD (pH 7.4): 2.03; (5)ACD/BCF (pH 5.5): 20.48; (6)ACD/BCF (pH 7.4): 20.48; (7)ACD/KOC (pH 5.5): 302.23; (8)ACD/KOC (pH 7.4): 302.23; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 24.28 cm³; (15)Molar Volume: 80.3 cm³; (16)Polarizability: 9.62×10^-24cm³; (17)Surface Tension: 28.5 dyne/cm; (18)Density: 1.977 g/cm³; (19)Flash Point: 21.1 °C; (20)Enthalpy of Vaporization: 29.44 kJ/mol; (21)Boiling Point: 72.8 °C at 760 mmHg; (22)Vapour Pressure: 128 mmHg at 25°C.  

Preparation of Ethane-1,1,1-d3,2-iodo- (8CI,9CI): This chemical can be prepared by 2,2,2-trideuterio-ethanol. The reaction will need reagent red P and I₂. And the yield is about 65%. 

You should be cautious while dealing with this chemical. It is toxic by inhalation, in contact with skin and if swallowed, and may cause sensitization by inhalation and skin contact. What's more, there's possible risk of harm to the unborn child. Therefore, you had better take the following instructions: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCI
(2)InChI: InChI=1/C2H5I/c1-2-3/h2H2,1H3/i1D3
(3)InChIKey: HVTICUPFWKNHNG-FIBGUPNXEQ