Home Chemical Formula 3-Phenylpropanenitrile

Chemical Formula 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

Chemical Formula Description

The 3-Phenylpropanenitrile molecule contains a total of 19 atom(s). There are 9 Hydrogen atom(s), 9 Carbon atom(s) and 1 Nitrogen atom(s). A chemical formula of 3-Phenylpropanenitrile can therefore be written as:

C9H9N

The chemical formula of 3-Phenylpropanenitrile shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

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

Additional Information for Identifying 3-Phenylpropanenitrile Molecule

  • Structure Data File (SDF) of 3-Phenylpropanenitrile

    The structure data file (SDF) of 3-Phenylpropanenitrile is available for download in the SDF page of 3-Phenylpropanenitrile providing the information about the atoms, bonds, connectivity and coordinates of 3-Phenylpropanenitrile, which is not completely available in the chemical formula representation. The 3-Phenylpropanenitrile structure data file can be imported to most of the cheminformatics software for further analysis and visualization.

  • Chemical structure of 3-Phenylpropanenitrile

    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 in the chemical formula of 3-Phenylpropanenitrile 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 weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of 3-Phenylpropanenitrile.

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

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 3-Phenylpropanenitrile including the registry numbers is given 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

3-Phenylpropanenitrile Identification Summary Frequently Asked Questions (FAQs)

  • What’s the chemical formula of 3-Phenylpropanenitrile?

    C9H9N
  • How many atoms and what are they in the 3-Phenylpropanenitrile structure?

    19 atom(s) – 9 Hydrogen atom(s), 9 Carbon atom(s) and 1 Nitrogen atom(s)
  • How many chemical bonds and what are they 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 molecular weight of 3-Phenylpropanenitrile?

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

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

    ACRWYXSKEHUQDB-UHFFFAOYSA-N

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