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Ethane-1,1,1-d3,2-iodo- (8CI,9CI)

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Name

Ethane-1,1,1-d3,2-iodo- (8CI,9CI)

EINECS N/A
CAS No. 7439-87-4 Density 1.977 g/cm3
PSA 0.00000 LogP 1.44130
Solubility N/A Melting Point -108 °C(lit.)
Formula C2H2D3I Boiling Point 72.8 °C at 760 mmHg
Molecular Weight 158.98 Flash Point 21.1 °C
Transport Information N/A Appearance colourless liquid
Safety 23-26-36/37/39-45 Risk Codes 23/24/25-42/43-63
Molecular Structure Molecular Structure of 7439-87-4 (IODOETHANE-2,2,2-D3) Hazard Symbols ToxicT
Synonyms

1,1,1-Trideuterio-2-iodoethane;Ethane-1,1,1-d3,iodo- (6CI);1,1,1-Trideutero-2-iodoethane;2,2,2-Trideuterioethyl iodide;Ethyl iodide-2,2,2-d3;Ethyl-2,2,2-d3 iodide;Monoiodoethane-2,2,2-d3;1,1,1-trideuterio-2-iodo-ethane;ethyl iodide-d3;Ethyl-2,2,2-d3 iodide;Iodoethane-2,2,2-d3;iodoethane-d3;

Article Data 7

Ethane-1,1,1-d3,2-iodo- (8CI,9CI) Specification

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

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