SDF/Mol File of TETRACHLOROPHTHALIC ACID (C8H2Cl4O4)
Identification of TETRACHLOROPHTHALIC ACID Chemical Compound
| Chemical Formula | C8H2Cl4O4 |
|---|---|
| Molecular Weight | 303.90988 g/mol |
| IUPAC Name | 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylic acid |
| SMILES String | OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(O)=O |
| InChI | InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16) |
| InChIKey | WZHHYIOUKQNLQM-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of TETRACHLOROPHTHALIC ACID 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 TETRACHLOROPHTHALIC ACID 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.
chemical table area
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
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- 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 TETRACHLOROPHTHALIC ACID Molecule
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Chemical structure of TETRACHLOROPHTHALIC ACID
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of TETRACHLOROPHTHALIC ACID is available in chemical structure page of TETRACHLOROPHTHALIC ACID, 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 TETRACHLOROPHTHALIC ACID
The molecular weight of TETRACHLOROPHTHALIC ACID is available in molecular weight page of TETRACHLOROPHTHALIC ACID, 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 TETRACHLOROPHTHALIC ACID
The chemical formula of TETRACHLOROPHTHALIC ACID is given in chemical formula page of TETRACHLOROPHTHALIC ACID, 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 TETRACHLOROPHTHALIC ACID
An alternative way of expressing structural information in text format is InChI. The full standard InChI of TETRACHLOROPHTHALIC ACID is:
InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)
It can provide a standard way to encode the molecular information of TETRACHLOROPHTHALIC ACID 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 TETRACHLOROPHTHALIC ACID is:
InChIKey=WZHHYIOUKQNLQM-UHFFFAOYSA-N
The InChIKey may allow easier web searches for TETRACHLOROPHTHALIC ACID, but it needs to be linked to the full InChI to get back to the original structure of the TETRACHLOROPHTHALIC ACID since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of TETRACHLOROPHTHALIC ACID
The TETRACHLOROPHTHALIC ACID compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of TETRACHLOROPHTHALIC ACID including the registry numbers are listed below, if available:
- TETRACHLOROPHTHALIC ACID (TETRACHLOROPHTHALIC ANDHYDRIDE CAS 117-08-8)
- C-18939
- A834299
- 3,4,5,6-tetrakis(chloranyl)phthalic acid
- H468
- Tetrachloro-1,2-benzenedicarboxylic acid
- 3,4,5,6-Tetrachlorophthalic acid #
- MFCD00053309
- ANW-43681
- W0ENH3M7X7
- 6325-02-6
- Phthalic acid, 3,4,5,6-tetrachloro-
- Tetrachlorophthalicacid
- Tetrachlorophthalic Acid Hemihydrate
- W-104921
- Benzenedicarboxylicacid, tetrachloro- (9CI)
- 110471-67-5
- 3,4,5,6-Tetrachloro-1,2-benzenedicarboxylic acid
- 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrachloro-
- Phthalic acid, tetrachloro-
- Phthalic acid, perchloro-
- 3,4,5,6-Tetrachlorophthalic acid
- 632-58-6
- TETRACHLOROPHTHALIC ACID
TETRACHLOROPHTHALIC ACID Identification Summary Frequently Asked Questions (FAQs)
| What’s the TETRACHLOROPHTHALIC ACID formula? |
|---|
| C8H2Cl4O4 |
| How many atoms and what elements are included in the TETRACHLOROPHTHALIC ACID molecule? |
| 18 atom(s) - 2 Hydrogen atom(s), 8 Carbon atom(s), 4 Oxygen atom(s), and 4 Chlorine atom(s) |
| How many chemical bonds and what kind of bonds are in the TETRACHLOROPHTHALIC ACID structure? |
| 18 bond(s) - 16 non-H bond(s), 8 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 2 carboxylic acid(s) (aromatic), and 2 hydroxyl group(s) |
| What’s the TETRACHLOROPHTHALIC ACID’s molar mass? |
| 303.90988 g/mol |
| What’s the SMILES structure of TETRACHLOROPHTHALIC ACID? |
| OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(O)=O |
| What’s the InChI code of TETRACHLOROPHTHALIC ACID? |
| InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16) |
| What’s the InChIKey format of TETRACHLOROPHTHALIC ACID? |
| WZHHYIOUKQNLQM-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).