Download Structure Data File(SDF/Mol File) of 3-Phenylpropanenitrile (C9H9N)

Identification of 3-Phenylpropanenitrile Chemical Compound

2D chemical structure image of 3-Phenylpropanenitrile
Chemical Formula C9H9N
Molecular Weight 131.17446 g/mol
IUPAC Name 3-phenylpropanenitrile
SMILES String N#CCCc1ccccc1
InChI InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
InChIKey ACRWYXSKEHUQDB-UHFFFAOYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of 3-Phenylpropanenitrile is available for download. Click the link below to start downloading.

Download structure data file (SDF/MOL File)

The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 3-Phenylpropanenitrile molecule. It starts with a header block, followed by "connection table“, which describes the structural relationships and properties of the atoms.

The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.

Ball-and-stick model of 3-Phenylpropanenitrile
Ball-and-stick model of 3-Phenylpropanenitrile

Additional Information for Identifying 3-Phenylpropanenitrile Molecule

  • Chemical structure of 3-Phenylpropanenitrile

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 3-Phenylpropanenitrile is available in chemical structure page of 3-Phenylpropanenitrile, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of 3-Phenylpropanenitrile

    The molecular weight of 3-Phenylpropanenitrile is available in molecular weight page of 3-Phenylpropanenitrile, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

  • Chemical formula of 3-Phenylpropanenitrile

    The chemical formula of 3-Phenylpropanenitrile is given in chemical formula page of 3-Phenylpropanenitrile, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • InChI (IUPAC International Chemical Identifier) information of 3-Phenylpropanenitrile

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of 3-Phenylpropanenitrile is:

    InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2

    It can provide a standard way to encode the molecular information of 3-Phenylpropanenitrile to facilitate the search for the compound information in databases and on the web.

    The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 3-Phenylpropanenitrile is:

    InChIKey=ACRWYXSKEHUQDB-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for 3-Phenylpropanenitrile, but it needs to be linked to the full InChI to get back to the original structure of the 3-Phenylpropanenitrile since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 3-Phenylpropanenitrile

    The 3-Phenylpropanenitrile compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 3-Phenylpropanenitrile including the registry numbers are listed below, if available:

    • 3-Phenylpropanenitrile
    • 3-Phenylpropionitrile
    • Benzenepropanenitrile
    • 645-59-0
    • HYDROCINNAMONITRILE
    • 2-Phenylethyl cyanide
    • Benzenepropionitrile
    • (2-Cyanoethyl)benzene
    • Phenylpropionitrile
    • 3-Phenylpropiononitrile
    • Phenethyl cyanide
    • Hydrocinnamique nitrile
    • 1-Phenyl-2-cyanoethane
    • Hydrocinnamique nitrile [French]
    • MFCD00001961
    • Benzylacetonitrile
    • Benzenepropanitrile
    • phenylpropanonitrile
    • Dihydrocinnamonitrile
    • 3-phenylpropanitrile
    • 3-phenylpropanonitril
    • 3-Phenylpropanonitrile
    • 3-phenyl-propionitrile
    • beta-Phenylethyl cyanide
    • 1-Cyano-2-phenylethane
    • beta-Phenyl propionitrile
    • .beta.-Phenylpropionitrile
    • .beta.-Phenylethyl cyanide
    • .beta.-Phenyl propionitrile
    • H2Y1JYN13Q
    • 3-Phenylpropionitrile, 99%
    • ETHYL, 1-CYANO-2-PHENYL-
    • ANW-34909
    • P0611
    • V2247
    • BENZENEPROPANENITRILE 4-HYDROXY-3-METHYL-
    • I14-50114
    • F0001-1748
    • Z1259339804
    • BBV-46884339

3-Phenylpropanenitrile Identification Summary Frequently Asked Questions (FAQs)

  • What’s the 3-Phenylpropanenitrile formula?

    C9H9N
  • How many atoms and what elements are included in the 3-Phenylpropanenitrile molecule?

    19 atom(s) – 9 Hydrogen atom(s), 9 Carbon atom(s) and 1 Nitrogen atom(s)
  • How many chemical bonds and what kind of bonds are in the 3-Phenylpropanenitrile structure?

    19 bond(s) – 10 non-H bond(s), 7 multiple bond(s), 2 rotatable bond(s), 1 triple bond(s), 6 aromatic bond(s), 1 six-membered ring(s) and 1 nitrile(s) (aliphatic)
  • What’s the 3-Phenylpropanenitrile’s molar mass?

    131.17446 g/mol
  • What’s the SMILES structure of 3-Phenylpropanenitrile?

    N#CCCc1ccccc1
  • What’s the InChI code of 3-Phenylpropanenitrile?

    InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
  • What’s the InChIKey format of 3-Phenylpropanenitrile?

    ACRWYXSKEHUQDB-UHFFFAOYSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
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