Structure & Deep Data of (2S)-2,3-dichloropropyl formate (C4H6Cl2O2)
Identification of (2S)-2,3-dichloropropyl formate Chemical Compound
Chemical Formula | C4H6Cl2O2 |
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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 Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The (2S)-2,3-dichloropropyl formate molecule contains a total of 13 bond(s). There are 7 non-H bond(s), 1 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), and 1 ester(s) (aliphatic). Images of the chemical structure of (2S)-2,3-dichloropropyl formate are given below:
The 2D chemical structure image of (2S)-2,3-dichloropropyl formate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of (2S)-2,3-dichloropropyl formate are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of (2S)-2,3-dichloropropyl formate is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of (2S)-2,3-dichloropropyl formate. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of (2S)-2,3-dichloropropyl formate is provided here.
The (2S)-2,3-dichloropropyl formate molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the (2S)-2,3-dichloropropyl formate molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of (2S)-2,3-dichloropropyl formate can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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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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SMILES (Simplified Molecular-Input Line-Entry System) string of (2S)-2,3-dichloropropyl formate
The SMILES string of (2S)-2,3-dichloropropyl formate is ClCC(Cl)COC=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the (2S)-2,3-dichloropropyl formate.
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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, which provides the information about the atoms, bonds, connectivity and coordinates of (2S)-2,3-dichloropropyl formate. The (2S)-2,3-dichloropropyl formate structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of (2S)-2,3-dichloropropyl formate
The molecular formula of (2S)-2,3-dichloropropyl formate is available in chemical formula page of (2S)-2,3-dichloropropyl formate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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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 in the molecular formula.
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Other names (synonyms) or registry numbers of (2S)-2,3-dichloropropyl formate
The (2S)-2,3-dichloropropyl formate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of (2S)-2,3-dichloropropyl formate including the various registry numbers, 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? |
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C4H6Cl2O2 |
How many atoms and what are the elements included the (2S)-2,3-dichloropropyl formate molecule? |
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 kind of bonds are included 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 (2S)-2,3-dichloropropyl formate’s molecular weight? |
156.99464 g/mol |
What’s the SMILES code of (2S)-2,3-dichloropropyl formate? |
ClCC(Cl)COC=O |
What’s the InChI string 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 code 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).