Home Formula Benzene

Formula 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

Chemical Formula Description

The benzene molecule contains a total of 12 atom(s). There are 6 Hydrogen atom(s) and 6 Carbon atom(s). A chemical formula of benzene can therefore be written as:


The chemical formula of benzene 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.

3D chemical structure image of benzene
Ball-and-stick model of benzene

Deep Data of This Compound Instantly Available.

Property data, spectral data, quantum chemical data, and molecular descriptor data of this compound are instantly available for purchase.

loading image

Search Another Formula

Enter another compound to search for formula:

Input a chemical compound consisting of C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As atom(s)

Input example for Ethanol:

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

Deep Data Application Examples

Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:

Additional Information for Identifying Benzene Molecule

  • 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 providing the information about the atoms, bonds, connectivity and coordinates of benzene, which is not completely available in the chemical formula representation. The benzene structure data file can be imported to most of the cheminformatics software for further analysis and visualization.

  • Chemical structure of benzene

    The chemical structure image of benzene is available in chemical structure page of benzene, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of benzene and the chemical bonds that hold the atoms together.

  • 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 specified in the chemical formula of benzene.

  • InChI (IUPAC International Chemical Identifier) information of benzene

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of benzene is:


    It can provide a standard way to encode the molecular information of benzene 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 benzene is:


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

  • Other names (synonyms) or registry numbers of benzene

    The benzene compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of benzene including the registry numbers is given below, 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?
How many atoms and what are they in the benzene structure?
12 atom(s) - 6 Hydrogen atom(s) and 6 Carbon atom(s)
How many chemical bonds and what are they in 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 molecular weight of benzene?
78.11184 g/mol
What’s the SMILES string of benzene?
What’s the InChI of benzene?
What’s the InChIKey of benzene?

3059 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 SQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2022).

Subscribe to our newsletter

Join our subscribers list to get the latest news, updates and special offers delivered directly in your inbox.