Download Structure Data File(SDF/Mol File) of 3-Phenylpropanenitrile (C9H9N)
Identification of 3-Phenylpropanenitrile Chemical Compound
|Molecular Weight||131.17446 g/mol|
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.
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.
Additional Information for Identifying 3-Phenylpropanenitrile Molecule
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.
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.
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:
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:
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:
- 2-Phenylethyl cyanide
- Phenethyl cyanide
- Hydrocinnamique nitrile
- Hydrocinnamique nitrile [French]
- beta-Phenylethyl cyanide
- beta-Phenyl propionitrile
- .beta.-Phenylethyl cyanide
- .beta.-Phenyl propionitrile
- 3-Phenylpropionitrile, 99%
- ETHYL, 1-CYANO-2-PHENYL-
- BENZENEPROPANENITRILE 4-HYDROXY-3-METHYL-
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