SDF/Mol File of 7-Bromomethylbenzanthracene (C19H13Br)
Identification of 7-Bromomethylbenzanthracene Chemical Compound
| Chemical Formula | C19H13Br |
|---|---|
| Molecular Weight | 321.21052 g/mol |
| IUPAC Name | 5-(bromomethyl)tetraphene |
| SMILES String | BrCc2c1ccccc1cc3c2ccc4ccccc34 |
| InChI | InChI=1S/C19H13Br/c20-12-19-16-8-4-2-6-14(16)11-18-15-7-3-1-5-13(15)9-10-17(18)19/h1-11H,12H2 |
| InChIKey | QUVSFZCWYBQJJK-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 7-Bromomethylbenzanthracene 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 7-Bromomethylbenzanthracene 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 7-Bromomethylbenzanthracene Molecule
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Chemical structure of 7-Bromomethylbenzanthracene
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 7-Bromomethylbenzanthracene is available in chemical structure page of 7-Bromomethylbenzanthracene, 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 7-Bromomethylbenzanthracene
The molecular weight of 7-Bromomethylbenzanthracene is available in molecular weight page of 7-Bromomethylbenzanthracene, 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 7-Bromomethylbenzanthracene
The chemical formula of 7-Bromomethylbenzanthracene is given in chemical formula page of 7-Bromomethylbenzanthracene, 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 7-Bromomethylbenzanthracene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 7-Bromomethylbenzanthracene is:
InChI=1S/C19H13Br/c20-12-19-16-8-4-2-6-14(16)11-18-15-7-3-1-5-13(15)9-10-17(18)19/h1-11H,12H2
It can provide a standard way to encode the molecular information of 7-Bromomethylbenzanthracene 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 7-Bromomethylbenzanthracene is:
InChIKey=QUVSFZCWYBQJJK-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 7-Bromomethylbenzanthracene, but it needs to be linked to the full InChI to get back to the original structure of the 7-Bromomethylbenzanthracene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 7-Bromomethylbenzanthracene
The 7-Bromomethylbenzanthracene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 7-Bromomethylbenzanthracene including the registry numbers are listed below, if available:
- Benz[a]anthracene,7-(bromomethyl)-
- 7-(bromomethyl)benzo[b]phenanthrene
- 7-(bromomethyl)benzo[a]anthracene
- ICR-498
- 7-(BROMOMETHYL)TETRAPHENE
- 5C6O181H57
- Benz(a)anthracene, 7-bromomethyl-
- 7-(Bromomethyl)benz(a)anthracene
- ICR 498
- 24961-39-5
- 7-Bromomethylbenz(a)anthracene
- 7-Bmba
- 7-Bromomethylbenzanthracene
7-Bromomethylbenzanthracene Identification Summary Frequently Asked Questions (FAQs)
| What’s the 7-Bromomethylbenzanthracene formula? |
|---|
| C19H13Br |
| How many atoms and what elements are included in the 7-Bromomethylbenzanthracene molecule? |
| 33 atom(s) - 13 Hydrogen atom(s), 19 Carbon atom(s), and 1 Bromine atom(s) |
| How many chemical bonds and what kind of bonds are in the 7-Bromomethylbenzanthracene structure? |
| 36 bond(s) - 23 non-H bond(s), 21 multiple bond(s), 21 aromatic bond(s), 4 six-membered ring(s), and 3 ten-membered ring(s) |
| What’s the 7-Bromomethylbenzanthracene’s molar mass? |
| 321.21052 g/mol |
| What’s the SMILES structure of 7-Bromomethylbenzanthracene? |
| BrCc2c1ccccc1cc3c2ccc4ccccc34 |
| What’s the InChI code of 7-Bromomethylbenzanthracene? |
| InChI=1S/C19H13Br/c20-12-19-16-8-4-2-6-14(16)11-18-15-7-3-1-5-13(15)9-10-17(18)19/h1-11H,12H2 |
| What’s the InChIKey format of 7-Bromomethylbenzanthracene? |
| QUVSFZCWYBQJJK-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).