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3675-63-6

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Basic Information
CAS No.: 3675-63-6
Name: BROMOETHANE-D5
Article Data: 9
Molecular Structure:
Molecular Structure of 3675-63-6 (BROMOETHANE-D5)
Formula: C2BrD5
Molecular Weight: 113.926
Synonyms: Ethane-d5,bromo- (6CI,7CI,8CI,9CI);Bromoethane-d5;Ethyl bromide-d5;Ethyl-d5 bromide;Pentadeuterioethyl bromide;Pentadeuteroethyl bromide;Perdeuterioethyl bromide;
EINECS: 222-944-4
Density: 1.525 g/cm3
Melting Point: -119 °C(lit.)
Boiling Point: 39.2 °C at 760 mmHg
Flash Point: −10 °F
Appearance: colorless liquid
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22
Safety: 28
Transport Information: UN 1891
PSA: 0.00000
LogP: 1.40120
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Specification

The Ethane-1,1,1,2,2-d5,2-bromo-, with the CAS registry number 3675-63-6 and EINECS registry number 222-944-4, is also called Bromoethane-d5. It is a kind of clear colorless liquid. And the molecular formula of the chemical is C2BrD5.

The characteristics of Ethane-1,1,1,2,2-d5,2-bromo- are as followings: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.68; (5)ACD/BCF (pH 5.5): 11.13; (6)ACD/BCF (pH 7.4): 11.13; (7)ACD/KOC (pH 5.5): 195.26; (8)ACD/KOC (pH 7.4): 195.26; (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: 1.423; (14)Molar Refractivity: 19.04 cm3; (15)Molar Volume: 74.7 cm3; (16)Polarizability: 7.55×10-24cm3; (17)Surface Tension: 23.1 dyne/cm; (18)Density: 1.525 g/cm3; (19)Enthalpy of Vaporization: 27.04 kJ/mol; (20)Boiling Point: 39.2 °C at 760 mmHg; (21)Vapour Pressure: 455 mmHg at 25°C. 

Uses of Ethane-1,1,1,2,2-d5,2-bromo-: It can react with tetraethylammonium cyanide to produce pentadeuterio-propionitrile. And the yield is about 42%. 

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better wash immediately with plenty of ... (to be specified by the manufacturer) after contacting with skin.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [2H]C([2H])([2H])C(Br)([2H])[2H]
(2)InChI: InChI=1/C2H5Br/c1-2-3/h2H2,1H3/i1D3,2D2
(3)InChIKey: RDHPKYGYEGBMSE-ZBJDZAJPED