Formula of Benzene (C6H6)
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| 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 |
| Citation | CC-DPS (Chemical Compounds Deep Profiling Services; https://www.cc-dps.com) powered by 41 patented QSQN technology based on Quantum Chemistry, Statistical Thermodynamics, Quantitative Structure-Property Relationship (QSPR), and Neural Network. |
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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:
C6H6
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.
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Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Additional Information for Identifying Benzene Molecule
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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.
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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.
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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.
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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:
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
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:
InChIKey=UHOVQNZJYSORNB-UHFFFAOYSA-N
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.
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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? |
|---|
| C6H6 |
| 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? |
| c1ccccc1 |
| What’s the InChI of benzene? |
| InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H |
| What’s the InChIKey of benzene? |
| UHOVQNZJYSORNB-UHFFFAOYSA-N |