Formula of (2S)-2,3-dichloropropyl formate (C4H6Cl2O2)
Identification of (2S)-2,3-dichloropropyl formate Chemical Compound
| Chemical Formula | C4H6Cl2O2 |
|---|---|
| Molecular Weight | 156.99464 g/mol |
| IUPAC Name | (2S)-2,3-dichloropropyl formate |
| SMILES String | ClCC(Cl)COC=O |
| InChI | InChI=1S/C4H6Cl2O2/c5-1-4(6)2-8-3-7/h3-4H,1-2H2/t4-/m1/s1 |
| InChIKey | CTNMXUQKJCXVSP-SCSAIBSYSA-N |
Chemical Formula Description
The (2S)-2,3-dichloropropyl formate molecule contains a total of 14 atom(s). There are 6 Hydrogen atom(s), 4 Carbon atom(s), 2 Oxygen atom(s), and 2 Chlorine atom(s). A chemical formula of (2S)-2,3-dichloropropyl formate can therefore be written as:
C4H6Cl2O2
The chemical formula of (2S)-2,3-dichloropropyl formate 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying (2S)-2,3-dichloropropyl formate Molecule
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Structure Data File (SDF/MOL File) of (2S)-2,3-dichloropropyl formate
The structure data file (SDF/MOL File) of (2S)-2,3-dichloropropyl formate is available for download in the SDF page of (2S)-2,3-dichloropropyl formate providing the information about the atoms, bonds, connectivity and coordinates of (2S)-2,3-dichloropropyl formate, which is not completely available in the chemical formula representation. The (2S)-2,3-dichloropropyl formate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of (2S)-2,3-dichloropropyl formate
The chemical structure image of (2S)-2,3-dichloropropyl formate is available in chemical structure page of (2S)-2,3-dichloropropyl formate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of (2S)-2,3-dichloropropyl formate and the chemical bonds that hold the atoms together.
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Molecular weight of (2S)-2,3-dichloropropyl formate
The molecular weight of (2S)-2,3-dichloropropyl formate is available in molecular weight page of (2S)-2,3-dichloropropyl formate, 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 (2S)-2,3-dichloropropyl formate.
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InChI (IUPAC International Chemical Identifier) information of (2S)-2,3-dichloropropyl formate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of (2S)-2,3-dichloropropyl formate is:
InChI=1S/C4H6Cl2O2/c5-1-4(6)2-8-3-7/h3-4H,1-2H2/t4-/m1/s1
It can provide a standard way to encode the molecular information of (2S)-2,3-dichloropropyl formate 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 (2S)-2,3-dichloropropyl formate is:
InChIKey=CTNMXUQKJCXVSP-SCSAIBSYSA-N
The InChIKey may allow easier web searches for (2S)-2,3-dichloropropyl formate, but it needs to be linked to the full InChI to get back to the original structure of the (2S)-2,3-dichloropropyl formate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (2S)-2,3-dichloropropyl formate
The (2S)-2,3-dichloropropyl formate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of (2S)-2,3-dichloropropyl formate including the registry numbers is given below, if available:
None available.
(2S)-2,3-dichloropropyl formate Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of (2S)-2,3-dichloropropyl formate? |
|---|
| C4H6Cl2O2 |
| How many atoms and what are they in the (2S)-2,3-dichloropropyl formate structure? |
| 14 atom(s) - 6 Hydrogen atom(s), 4 Carbon atom(s), 2 Oxygen atom(s), and 2 Chlorine atom(s) |
| How many chemical bonds and what are they in the (2S)-2,3-dichloropropyl formate structure? |
| 13 bond(s) - 7 non-H bond(s), 1 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic) |
| What’s the molecular weight of (2S)-2,3-dichloropropyl formate? |
| 156.99464 g/mol |
| What’s the SMILES string of (2S)-2,3-dichloropropyl formate? |
| ClCC(Cl)COC=O |
| What’s the InChI of (2S)-2,3-dichloropropyl formate? |
| InChI=1S/C4H6Cl2O2/c5-1-4(6)2-8-3-7/h3-4H,1-2H2/t4-/m1/s1 |
| What’s the InChIKey of (2S)-2,3-dichloropropyl formate? |
| CTNMXUQKJCXVSP-SCSAIBSYSA-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).