| Identification | More | [Name]
ACETONITRILE-D3 | [CAS]
2206-26-0 | [Synonyms]
ACETONITRILE-D3
DEUTERATED ACETONITRILE
METHYLCYANIDE DEUTERATED
TRIDEUTEROACETONITRILE
CD3CN
Methyl-d3 cyanide
Perdeuterioacetonitrile
Perdeuteroacetonitrile
Trideuterioacetonitrile
Acetonitrile-d3
Acetonitrile-d3
Acetonitriledisotopicpurity
[2H3]acetonitrile
ACETONITRILE-D3, 99.8 ATOM % D (CONTAINS
ACETONITRILE-D3,99.8 ATOM % D (CONTAINSAP PROXIMATELY 15-20% D2O)
ACETONITRILE-D3 + 0.05% TMS (V/V) 99.8%
ACETONITRILE-D3, 99.8 ATOM % D (CONTAINS 0.03% V/V TMS)
ACETONITRILE-D3, 99.8 ATOM % D (1 PKG =10 X 1ML)
ACETONITRILE-D3, 99.8 ATOM % D (1PKG = 5 X 0.5ML)
ACETONITRILE-D3 99.6 ATOM % D | [EINECS(EC#)]
218-616-5 | [Molecular Formula]
C2D3N | [MDL Number]
MFCD00001881 | [Molecular Weight]
44.07 | [MOL File]
2206-26-0.mol |
| Questions And Answer | Back Directory | [Synthesis]
In a glove box, the tridentate complex of manganese catalyst (0.005 mmol, 1 mol%) was added to a 100 mL Schlenk tube equipped with a stir bar. Acetonitrile (0.5 mmol, 1.0 equivalent) was then added to the reaction tube using a glass pipette, followed by degassed toluene (0.5 mL) using the same pipette. The solution was stirred at room temperature for 10 minutes, and then degassed D₂O (0.5 mL) was added. The Schlenk tube was removed from the glove box, and the reaction mixture was stirred at 110°C (oil bath) for 24 hours. After the reaction was complete, ethyl acetate was added to the reaction system, and the reaction mixture was extracted with ethyl acetate. The organic layer was separated, and the ethyl acetate solution was dried over anhydrous sodium sulfate. The anhydrous sodium sulfate solid was removed by filtration. The filtrate was then purified by vacuum to remove the solvent (it should be noted that deuterated acetonitrile has a low boiling point, and special attention should be paid to the vacuum level and evaporation temperature during vacuum concentration) to obtain the target product molecule, deuterated acetonitrile.
Figure: Synthetic Route of ACETONITRILE-D3 |
| Chemical Properties | Back Directory | [Appearance]
colourless liquid | [Melting point ]
-46 °C
| [Boiling point ]
80.7 °C(lit.)
| [density ]
0.844 g/mL at 25 °C(lit.)
| [vapor pressure ]
97 hPa (20 °C) | [refractive index ]
n20/D 1.341(lit.)
| [Fp ]
42 °F
| [storage temp. ]
Flammables area | [solubility ]
soluble in Most Organic Solvents | [form ]
Liquid In Prescored Ampoules, (0.75Ml/ampoule) | [color ]
Colorless | [Specific Gravity]
0.844 | [Stability:]
Stable. Flammable. Incompatible with strong oxidizing agents, strong acids. | [explosive limit]
3.0-16%(V) | [Water Solubility ]
Miscible with water, ethanol, diethyl ether, acetone, benzene, methanol, methyl acetate, ethyl acetate, acetamide solutions, chloroform, carbon tetrachloride, ethylene chloride and unsaturated hydrocarbons. Immiscible with saturated hydrocarbons. | [Sensitive ]
Hygroscopic | [Detection Methods]
NMR | [Merck ]
14,70 | [BRN ]
1740230 | [Exposure limits]
NIOSH: IDLH 25 mg/m3 | [InChI]
1S/C2H3N/c1-2-3/h1H3/i1D3 | [InChIKey]
WEVYAHXRMPXWCK-FIBGUPNXSA-N | [SMILES]
[2H]C([2H])([2H])C#N | [CAS DataBase Reference]
2206-26-0(CAS DataBase Reference) | [Storage Precautions]
Store under nitrogen |
| Safety Data | Back Directory | [Symbol(GHS) ]
 
GHS02,GHS06 | [Signal word ]
Danger | [Hazard statements ]
H225-H302+H312-H319-H331 | [Precautionary statements ]
P210-P280-P301+P312-P303+P361+P353-P304+P340+P311-P305+P351+P338 | [Hazard Codes ]
T,F,Xn | [Risk Statements ]
R11:Highly Flammable.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R36:Irritating to the eyes.
R36/37/38:Irritating to eyes, respiratory system and skin .
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed .
R10:Flammable. | [Safety Statements ]
S16:Keep away from sources of ignition-No smoking .
S36/37:Wear suitable protective clothing and gloves .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
S27:Take off immediately all contaminated clothing . | [RIDADR ]
UN 1993 3/PG 3
| [WGK Germany ]
3
| [F ]
10 | [Autoignition Temperature]
525 °C | [HazardClass ]
3 | [PackingGroup ]
II | [HS Code ]
28459000 | [Storage Class]
3 - Flammable liquids | [Hazard Classifications]
Acute Tox. 4 Dermal
Acute Tox. 4 Inhalation
Acute Tox. 4 Oral
Eye Irrit. 2
Flam. Liq. 2 | [Toxicity]
LD50 orally in Rabbit: 2730 - 3800 mg/kg LD50 dermal Rabbit 988 mg/kg |
| Hazard Information | Back Directory | [Chemical Properties]
colourless liquid | [Uses]
Acetonitrile-d3 is used as a polar aprotic solvent in organic synthesis.
| [Definition]
ChEBI: Acetonitrile-d3 is a deuterated compound. | [General Description]
Acetonitrile-d3 (Trideuteroacetonitrile, CD3CN) is a deuterated NMR (Nuclear Magnetic Resonance) solvent. Molecular rotational friction coefficient and magnetic relaxation times (T1) for 14N and 2D of CD3CN have been determined. It participates as solvent during the synthesis of 2-phenylindole. It serves as solvent for 1H NMR (Proton Nuclear Magnetic Resonance) and 13C NMR (Carbon-13 Nuclear Magnetic Resonance) spectral studies. |
|
| Company Name: |
J & K SCIENTIFIC LTD.
|
| Telephone: |
18210857532 18210857532 |
| Website: |
https://www.jkchemical.com |
| Company Name: |
Alfa Aesar
|
| Telephone: |
400-6106006 |
| Website: |
http://chemicals.thermofisher.cn |
|