Formula 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 |
Chemical Formula Description
The TETRACHLOROPHTHALIC ACID molecule contains a total of 18 atom(s). There are 2 Hydrogen atom(s), 8 Carbon atom(s), 4 Oxygen atom(s), and 4 Chlorine atom(s). A chemical formula of TETRACHLOROPHTHALIC ACID can therefore be written as:
C8H2Cl4O4
The chemical formula of TETRACHLOROPHTHALIC ACID shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying TETRACHLOROPHTHALIC ACID Molecule
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Structure Data File (SDF/MOL File) of TETRACHLOROPHTHALIC ACID
The structure data file (SDF/MOL File) of TETRACHLOROPHTHALIC ACID is available for download in the SDF page of TETRACHLOROPHTHALIC ACID providing the information about the atoms, bonds, connectivity and coordinates of TETRACHLOROPHTHALIC ACID, which is not completely available in the chemical formula representation. The TETRACHLOROPHTHALIC ACID structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of TETRACHLOROPHTHALIC ACID
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 in the chemical formula of TETRACHLOROPHTHALIC ACID 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 weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of TETRACHLOROPHTHALIC ACID.
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InChI (IUPAC International Chemical Identifier) information of TETRACHLOROPHTHALIC ACID
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of TETRACHLOROPHTHALIC ACID including the registry numbers is given 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 chemical formula of TETRACHLOROPHTHALIC ACID? |
|---|
| C8H2Cl4O4 |
| How many atoms and what are they in the TETRACHLOROPHTHALIC ACID structure? |
| 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 are they 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 molecular weight of TETRACHLOROPHTHALIC ACID? |
| 303.90988 g/mol |
| What’s the SMILES string of TETRACHLOROPHTHALIC ACID? |
| OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(O)=O |
| What’s the InChI 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 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).