(2H3)Acetonitrile

HCID 123151CAS 2206-26-0

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Basic information

Standard SMILES: [2H]C([2H])([2H])C#N
InChIKey: WEVYAHXRMPXWCK-FIBGUPNXSA-N
Molecular formula: C2H3N
Average molar mass: 44.0713 g/mol
Monoisotopic mass: 44.04537933

Names & identifiers

Preferred name: (2H3)Acetonitrile
IUPAC: (~2~H_3_)Acetonitrile
English name: ACETONITRILE-D3
Molecular formula: C2D3N
Molecular weight: 44.07

Names & synonyms

CD3CN[D3]acetonitrileDEUTERATED ACETONITRILETRIDEUTEROACETONITRILEACETONITRILE-D3, ISOTOPIC PURITY 99%ACETONITRILE-D3Acetonitrile-d?[2H3]acetonitrileMethyl-d3 cyanideAcetonitrile-d3(TMS)

Database identifiers

CAS: 2206-26-0
PubChem CID: 123151
DTXSID: DTXSID50176547
ChEBI: CHEBI:193038
EC Number: 218-616-5
Nikkaji: J299.157H

Properties

Physicochemical properties

Melting point: -46 °C · -46 °C
Boiling point: 81 · 81,6°C
Density: 0.844 g/mL · 0.844 g/mL at 25 °C(lit.)
vapor pressure: 97 hPa · 97 hPa (20 °C)
refractive index: 20 · n20/D 1.341(lit.)
Flash point: 42 °F · 42 °F
storage temp.: 30 °C · Store below +30°C.
solubility: soluble in Most Organic Solvents
form: Liquid In Prescored Ampoules, (0.75Ml/ampoule)
Specific Gravity: 0.844 · 0.844
color: Colorless
Solvent Residual Peak: 1 H · 1H NMR：1.94 ppm (quint)13C NMR：118.26±0.02 ppm(CN, s), 1.32±0.02 ppm(CH₃, sept)
explosive limit: 3 · 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
Merck: 14 · 14,70
BRN: 1740230 · 1740230
Exposure limits: 25 mg/m3 · NIOSH: IDLH 25 mg/m3
Stability: Stable. Flammable. Incompatible with strong oxidizing agents, strong acids.
InChI: 1S/C2H3N/c1-2-3/h1H3/i1D3
InChIKey: WEVYAHXRMPXWCK-FIBGUPNXSA-N
SMILES: [2H]C([2H])([2H])C#N
CAS DataBase Reference: 2206 · 2206-26-0(CAS DataBase Reference)
UNSPSC Code: 12142201 · 12142201
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS06
Signal word: Danger
Hazard statements: 225 · H225-H302+H312-H319-H331
Precautionary statements: 210 · P210-P280-P301+P312-P303+P361+P353-P304+P340+P311-P305+P351+P338
Hazard Codes: T,F,Xn
Risk Statements: 11 · 11-20/21/22-36-36/37/38-23/24/25-10
Safety Statements: 16 · 16-36/37-45-27-26
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 3 · 3
F: 10 · 10
Autoignition Temperature: 525 °C · 525 °C
HS Code: 2845 · 2845 90 10
HazardClass: 3 · 3
PackingGroup: II
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
Toxicity: 50 orally · LD50 orally in Rabbit: 2730 - 3800 mg/kg LD50 dermal Rabbit 988 mg/kg
Limited Quantities: 1 L · 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

Safety data

F: 10
wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 2845 90 10
Toxicity: LD50 orally in Rabbit: 2730 - 3800 mg/kg LD50 dermal Rabbit 988 mg/kg
risk_code: 11-20/21/22-36-36/37/38-23/24/25-10
Signal word: Danger
Symbol(GHS): GHS02,GHS06
hazard_code: T,F,Xn
safety_code: 16-36/37-45-27-26
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H225-H302+H312-H319-H331
Limited Quantities: 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
Autoignition Temperature: 525 °C
Precautionary statements: P210-P280-P301+P312-P303+P361+P353-P304+P340+P311-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesIsotope labeled Acetonitrile is used as a polar aprotic solvent in organic synthesis. Acetonitrile-d3 is used as IR and NMR solvent. Probe for zeolite acidity. Cartridge eluent in HPLC- SPE (solid-phase extraction)-NMR technique.

General DescriptionAcetonitrile-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.

Upstream & downstream products

Downstream products

2-Methyl-6-vinylpyridine

Suppliers50 total

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

安徽旺山旺水特种气体有限公司15906197626 · [email protected]

Additional notes

DefinitionChEBI: Acetonitrile-d3 is a deuterated compound.

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