SDF/Mol File of Benzene (C6H6)
Identification of Benzene Chemical Compound
| 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of benzene is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of benzene 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.
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Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
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
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Additional Information for Identifying Benzene Molecule
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Chemical structure of benzene
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of benzene
The chemical formula of benzene is given 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.
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InChI (IUPAC International Chemical Identifier) information of benzene
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of benzene including the registry numbers are listed 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 benzene formula? |
|---|
| C6H6 |
| How many atoms and what elements are included in 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 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 benzene’s molar mass? |
| 78.11184 g/mol |
| What’s the SMILES structure of benzene? |
| c1ccccc1 |
| What’s the InChI code of benzene? |
| InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H |
| What’s the InChIKey format of benzene? |
| UHOVQNZJYSORNB-UHFFFAOYSA-N |
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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).