Acetonitrile

Acetonitrile bmse000826 - Data bmse000896 - Data

Acetonitrile synonyms

ACN; Acetonitrile; Cyanomethane; Methyl cyanide; Methane, cyano-; Acetonitril [German, Dutch]; Methylkyanid [Czech]; Cyanure de methyl; Acetonitrile [UN1648] [Flammable liquid]; Methanecarbonitrile; Cyanure de methyl [French]

Wikipedia:

Graphical representations:

acetonitrile

View large 3D structure

Molecular Formula: C2H3N

Natural Isotopic Abundance Mass: 41.05192

Mono-Isotopic Molecular Masses:

  • C12N14: 41.0265491015
  • C13N14: 43.0332587771
  • C12N15: 42.0235839947
  • C13N15: 44.0302936703

InChI string: InChI=1S/C2H3N/c1-2-3/h1H3

PDB Compound ID: CCN
PubChem Compound (CID): 6342
CAS Registry number: 75-05-8
MDL number: MFCD00001878
Beilstein Registry Number: 741857
EC Number: 200-835-2
CAS Registry number: 75-05-8 54841-72-4
Sigma-Aldrich: 271004_ALDRICH
ChEBI: CHEBI:38472
HSDB: 42
ChemIDplus: 000075058
KEGG Compound ID: NCI-C60822
EINECS: 200-835-2
CCRIS: 1628
NMRShiftDB: 10017065
NIST: 29064593

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)