SDF/Mol File of 3-(4-Methylphenoxy)benzaldehyde (C14H12O2)
Identification of 3-(4-Methylphenoxy)benzaldehyde Chemical Compound
Chemical Formula | C14H12O2 |
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Molecular Weight | 212.24388 g/mol |
IUPAC Name | 3-(4-methylphenoxy)benzaldehyde |
SMILES String | Cc2ccc(Oc1cccc(C=O)c1)cc2 |
InChI | InChI=1S/C14H12O2/c1-11-5-7-13(8-6-11)16-14-4-2-3-12(9-14)10-15/h2-10H,1H3 |
InChIKey | ASKLCRGXIJGVOY-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 3-(4-Methylphenoxy)benzaldehyde 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-(4-Methylphenoxy)benzaldehyde 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 3-(4-Methylphenoxy)benzaldehyde Molecule
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Chemical structure of 3-(4-Methylphenoxy)benzaldehyde
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 3-(4-Methylphenoxy)benzaldehyde is available in chemical structure page of 3-(4-Methylphenoxy)benzaldehyde, 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-(4-Methylphenoxy)benzaldehyde
The molecular weight of 3-(4-Methylphenoxy)benzaldehyde is available in molecular weight page of 3-(4-Methylphenoxy)benzaldehyde, 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-(4-Methylphenoxy)benzaldehyde
The chemical formula of 3-(4-Methylphenoxy)benzaldehyde is given in chemical formula page of 3-(4-Methylphenoxy)benzaldehyde, 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-(4-Methylphenoxy)benzaldehyde
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 3-(4-Methylphenoxy)benzaldehyde is:
InChI=1S/C14H12O2/c1-11-5-7-13(8-6-11)16-14-4-2-3-12(9-14)10-15/h2-10H,1H3
It can provide a standard way to encode the molecular information of 3-(4-Methylphenoxy)benzaldehyde 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-(4-Methylphenoxy)benzaldehyde is:
InChIKey=ASKLCRGXIJGVOY-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 3-(4-Methylphenoxy)benzaldehyde, but it needs to be linked to the full InChI to get back to the original structure of the 3-(4-Methylphenoxy)benzaldehyde since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 3-(4-Methylphenoxy)benzaldehyde
The 3-(4-Methylphenoxy)benzaldehyde compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 3-(4-Methylphenoxy)benzaldehyde including the registry numbers are listed below, if available:
- I01-18291
- C-11119
- A839590
- 3-(4-Methylphenoxy)benzaldehyde, 97%
- Benzaldehyde, 3-(4-methylphenoxy)-
- m-(p-Methylphenoxy)benzaldehyde
- 3-(p-Methylphenoxy)benzaldehyde
- 3-(p-Tolyloxy)benzaldehyde
- 79124-75-7
3-(4-Methylphenoxy)benzaldehyde Identification Summary Frequently Asked Questions (FAQs)
What’s the 3-(4-Methylphenoxy)benzaldehyde formula? |
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C14H12O2 |
How many atoms and what elements are included in the 3-(4-Methylphenoxy)benzaldehyde molecule? |
28 atom(s) - 12 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-(4-Methylphenoxy)benzaldehyde structure? |
29 bond(s) - 17 non-H bond(s), 13 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 aldehyde(s) (aromatic), and 1 ether(s) (aromatic) |
What’s the 3-(4-Methylphenoxy)benzaldehyde’s molar mass? |
212.24388 g/mol |
What’s the SMILES structure of 3-(4-Methylphenoxy)benzaldehyde? |
Cc2ccc(Oc1cccc(C=O)c1)cc2 |
What’s the InChI code of 3-(4-Methylphenoxy)benzaldehyde? |
InChI=1S/C14H12O2/c1-11-5-7-13(8-6-11)16-14-4-2-3-12(9-14)10-15/h2-10H,1H3 |
What’s the InChIKey format of 3-(4-Methylphenoxy)benzaldehyde? |
ASKLCRGXIJGVOY-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).