SDF/Mol File of 3-benzoylbenzaldehyde (C14H10O2)
Identification of 3-benzoylbenzaldehyde Chemical Compound
Chemical Formula | C14H10O2 |
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Molecular Weight | 210.228 g/mol |
IUPAC Name | 3-benzoylbenzaldehyde |
SMILES String | O=Cc1cccc(c1)C(=O)c2ccccc2 |
InChI | InChI=1S/C14H10O2/c15-10-11-5-4-8-13(9-11)14(16)12-6-2-1-3-7-12/h1-10H |
InChIKey | RBBOPKWXELESAN-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 3-benzoylbenzaldehyde 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 3-benzoylbenzaldehyde 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 3-benzoylbenzaldehyde Molecule
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Chemical structure of 3-benzoylbenzaldehyde
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 3-benzoylbenzaldehyde is available in chemical structure page of 3-benzoylbenzaldehyde, 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 3-benzoylbenzaldehyde
The molecular weight of 3-benzoylbenzaldehyde is available in molecular weight page of 3-benzoylbenzaldehyde, 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 3-benzoylbenzaldehyde
The chemical formula of 3-benzoylbenzaldehyde is given in chemical formula page of 3-benzoylbenzaldehyde, 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 3-benzoylbenzaldehyde
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 3-benzoylbenzaldehyde is:
InChI=1S/C14H10O2/c15-10-11-5-4-8-13(9-11)14(16)12-6-2-1-3-7-12/h1-10H
It can provide a standard way to encode the molecular information of 3-benzoylbenzaldehyde 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-benzoylbenzaldehyde is:
InChIKey=RBBOPKWXELESAN-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 3-benzoylbenzaldehyde, but it needs to be linked to the full InChI to get back to the original structure of the 3-benzoylbenzaldehyde since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 3-benzoylbenzaldehyde
The 3-benzoylbenzaldehyde compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 3-benzoylbenzaldehyde including the registry numbers are listed below, if available:
- m-benzoylbenzaldehyde
- 3-Formylbenzophenone
- 71856-95-6
- Benzaldehyde, 3-benzoyl-
3-benzoylbenzaldehyde Identification Summary Frequently Asked Questions (FAQs)
What’s the 3-benzoylbenzaldehyde formula? |
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C14H10O2 |
How many atoms and what elements are included in the 3-benzoylbenzaldehyde molecule? |
26 atom(s) - 10 Hydrogen atom(s), 14 Carbon atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the 3-benzoylbenzaldehyde structure? |
27 bond(s) - 17 non-H bond(s), 14 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 aldehyde(s) (aromatic), and 1 ketone(s) (aromatic) |
What’s the 3-benzoylbenzaldehyde’s molar mass? |
210.228 g/mol |
What’s the SMILES structure of 3-benzoylbenzaldehyde? |
O=Cc1cccc(c1)C(=O)c2ccccc2 |
What’s the InChI code of 3-benzoylbenzaldehyde? |
InChI=1S/C14H10O2/c15-10-11-5-4-8-13(9-11)14(16)12-6-2-1-3-7-12/h1-10H |
What’s the InChIKey format of 3-benzoylbenzaldehyde? |
RBBOPKWXELESAN-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).