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Structure & Deep Data of Benzene (C6H6)

Identification of Benzene Chemical Compound

2D chemical structure image of benzene
Chemical Formula C6H6
Molecular Weight 78.11184 g/mol
IUPAC Name benzene
SMILES String c1ccccc1
InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChIKey UHOVQNZJYSORNB-UHFFFAOYSA-N

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The benzene molecule contains a total of 12 bond(s). There are 6 non-H bond(s), 6 multiple bond(s), 6 aromatic bond(s), and 1 six-membered ring(s). Images of the chemical structure of benzene are given below:

2D chemical structure image of benzene
2-dimensional (2D) chemical structure image of benzene
3D chemical structure image of benzene
3-dimensional (3D) chemical structure image of benzene

The 2D chemical structure image of benzene is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of benzene are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of benzene is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of benzene. Download structure data file (SDF/MOL) file of this compound.


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Interactive 3D Visualization

For a better understanding of the chemical structure, an interactive 3D visualization of benzene is provided here.

The benzene molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the benzene molecule can be increased or decreased by scrolling the mouse wheel.

The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of benzene can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.


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  • Name: ethanol
  • CAS #: 64-17-5
  • Formula: C2H5OH
  • Smiles: CCO
  • InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
  • InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N

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Additional Information for Identifying Benzene Molecule

  • SMILES (Simplified Molecular-Input Line-Entry System) string of benzene

    The SMILES string of benzene is c1ccccc1, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the benzene.

  • Structure Data File (SDF/MOL File) of benzene

    The structure data file (SDF/MOL File) of benzene is available for download in the SDF page of benzene, which provides the information about the atoms, bonds, connectivity and coordinates of benzene. The benzene structure data file can be imported to most of the cheminformatics software systems and applications.

  • Chemical formula of benzene

    The molecular formula of benzene is available in chemical formula page of benzene, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • Molecular weight of benzene

    The molecular weight of benzene is available in molecular weight page of benzene, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

  • Other names (synonyms) or registry numbers of benzene

    The benzene compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of benzene including the various registry numbers, if available:

    • Benzeen [Dutch]
    • Benzene, labeled with carbon-14
    • (6)Annulene
    • Polystream
    • UN 1114
    • RCRA waste number U019
    • RCRA waste no. U109
    • Aromatic alkane
    • Phene
    • Fenzen [Czech]
    • EPA Pesticide Chemical Code 008801
    • Caswell No. 077
    • [6]Annulene
    • Pyrobenzole
    • Pyrobenzol
    • Phenyl hydride
    • Nitration benzene
    • Motor benzol
    • Mineral naphtha
    • Fenzen
    • Cyclohexatriene
    • Coal naphtha
    • Carbon oil
    • Bicarburet of hydrogen
    • Benzolo
    • Benzolene
    • Benzine
    • Benzin
    • Benzen
    • Benzeen
    • Hydrocarbons, C4-8
    • BNZ
    • Benzene, pure
    • RNG
    • Benzolo [Italian]
    • Benzol 90
    • Benzine (Obs.)
    • Benzin (Obs.)
    • benzole
    • benzol
    • Benzene, labeled with carbon-14 and tritium
    • Benzene [UN1114] [Flammable liquid]
    • Benzene (including benzene from gasoline)
    • Benzene + aniline combo
    • Benzen [Polish]
    • 71-43-2
    • 54682-86-9
    • 174973-66-1
    • 26181-88-4
    • 68956-52-5
    • 27271-55-2
    • Benzol diluent
    • Benzene-UL-14C
    • Benzene-U-14C

Benzene Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of benzene?
C6H6
How many atoms and what are the elements included the benzene molecule?
12 atom(s) - 6 Hydrogen atom(s) and 6 Carbon atom(s)
How many chemical bonds and what kind of bonds are included the benzene structure?
12 bond(s) - 6 non-H bond(s), 6 multiple bond(s), 6 aromatic bond(s), and 1 six-membered ring(s)
What’s the benzene’s molecular weight?
78.11184 g/mol
What’s the SMILES code of benzene?
c1ccccc1
What’s the InChI string of benzene?
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
What’s the InChIKey code of benzene?
UHOVQNZJYSORNB-UHFFFAOYSA-N

13247 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).

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