SDF/Mol File of 3-Phenylpropanenitrile (C9H9N)

Structure Data File (SDF/MOL File) Description

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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:

  • BBV-46884339
  • Z1259339804
  • F0001-1748
  • I14-50114
  • BENZENEPROPANENITRILE 4-HYDROXY-3-METHYL-
  • V2247
  • P0611
  • ANW-34909
  • ETHYL, 1-CYANO-2-PHENYL-
  • 3-Phenylpropionitrile, 99%

  • H2Y1JYN13Q
  • .beta.-Phenyl propionitrile
  • .beta.-Phenylethyl cyanide
  • .beta.-Phenylpropionitrile
  • beta-Phenyl propionitrile
  • 1-Cyano-2-phenylethane
  • beta-Phenylethyl cyanide
  • 3-phenyl-propionitrile
  • 3-Phenylpropanonitrile
  • 3-phenylpropanonitril

  • 3-phenylpropanitrile
  • Dihydrocinnamonitrile
  • phenylpropanonitrile
  • Benzenepropanitrile
  • Benzylacetonitrile
  • MFCD00001961
  • Hydrocinnamique nitrile [French]
  • 1-Phenyl-2-cyanoethane
  • Hydrocinnamique nitrile
  • Phenethyl cyanide

  • 3-Phenylpropiononitrile
  • Phenylpropionitrile
  • (2-Cyanoethyl)benzene
  • Benzenepropionitrile
  • 2-Phenylethyl cyanide
  • HYDROCINNAMONITRILE
  • 645-59-0
  • Benzenepropanenitrile
  • 3-Phenylpropionitrile

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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

51 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).