Grundinformationen
- Standard-SMILES
[2H]C([2H])([2H])C#N- InChIKey
WEVYAHXRMPXWCK-FIBGUPNXSA-N- Summenformel
- C2H3N
- Durchschnittliche Molmasse
- 44,07 g/mol
- Monoisotopische Masse
- 44,04537933
Überblick
Acetonitrile-d3 is a deuterated compound. It has a role as a NMR solvent.
Namen und Bezeichner
- Bevorzugter Name
- (2H3)Acetonitrile
- IUPAC
- 2,2,2-trideuterioacetonitrile
- Lokaler Name
- [2H3]Acetonitril
- Englischer Name
- ACETONITRILE-D3
- Summenformel
- C2D3N
- Molmasse
- 44.07
Namen und Synonyme
Acetonitrile-d3(2H3)AcetonitrileDTXSID50176547[2H3]acetonitrileEINECS 218-616-5UN1648AcetonitrileD3RefChem:68819DTXCID9099038218-616-52206-26-02,2,2-trideuterioacetonitrile
Weitere Namen anzeigen
[D3]acetonitrileDEUTERATED ACETONITRILEACETONITRILE-D3, ISOTOPIC PURITY 99%Acetonitrile-d?Acetonitrile-d3(TMS)
Methyl-d3 cyanideAcetonitrile D3CD3CNTrideuteroacetonitrileMFCD00001881Acetonitrile D3 >99.8%Acetonitrile-d3, 99.8 atom % D, contains 0.03 % (v/v) TMSAcetonitrile-d3, 99.8 atom % D
Datenbank-Bezeichner
- CAS
2206-26-0- PubChem CID
- 123151
- DTXSID
DTXSID50176547- ChEBI
CHEBI:193038- EC Number
- 218-616-5
- Nikkaji
- J299.157H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0
- Polarare Oberfläche (TPSA)
- 23,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 3
- Formalladung
- 0
- Komplexität
- 29,3
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Nitriles
Density0.849 @ 20°C
Boiling Point81.3 °C @760 [mm Hg]
Melting Point-45 °C
Vapor Pressure74 [mm Hg] @20 °C
Physical DescriptionColorless liquid; [MSDSonline]
Physikochemische Eigenschaften
- Schmelzpunkt
- -46 °C · -46 °C
- Siedepunkt
- 81 · 81,6°C
- Dichte
- 0.844 g/mL · 0.844 g/mL at 25 °C(lit.)
- Dampfdruck
- 97 hPa · 97 hPa (20 °C)
- Brechungsindex
- 20 · n20/D 1.341(lit.)
- Flammpunkt
- 42 °F · 42 °F
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- soluble in Most Organic Solvents
- Aggregatzustand
- Liquid In Prescored Ampoules, (0.75Ml/ampoule)
- Wichte
- 0.844 · 0.844
- Farbe
- Colorless
- Explosionsgrenze
- 3 · 3.0-16%(V)
- Wasserlöslichkeit
- 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.
- Merck
- 14 · 14,70
- BRN
- 1740230 · 1740230
- Stabilität
- 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 Datenbank
- 2206 · 2206-26-0(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H225 (96.4%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 55 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationAcetonitrile-D3: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA severe eye irritant; Can cause health effects like cyanide; [MSDSonline] See Acetonitrile.
Hazard Classes and CategoriesFlam. Liq. 2 (96.4%)
Sicherheit und Schutzausrüstung
Protective Action Criteria (PAC)
13 [ppm]
50 [ppm]
150 [ppm]
Toxikologische Informationen
Adverse EffectsOther Poison - Chemical Asphyxiant
Toxicity DataLC50 (mice) = 2,693 ppm/1h
Sicherheitsdaten
- F
- 10
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- hs_code
- 2845 90 10
- risk_code
- 11-20/21/22-36-36/37/38-23/24/25-10
- Toxizität
- LD50 orally in Rabbit: 2730 - 3800 mg/kg LD50 dermal Rabbit 988 mg/kg
- hazard_code
- T,F,Xn
- safety_code
- 16-36/37-45-27-26
- hazard_class
- 3
- packing_group
- II
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- Selbstentzündungstemperatur
- 525 °C
Chemie und Industrie
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