SDF/Mol File 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (2S)-2,3-dichloropropyl formate 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 (2S)-2,3-dichloropropyl formate 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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- CAS #: 64-17-5
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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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Chemical structure of (2S)-2,3-dichloropropyl formate
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of (2S)-2,3-dichloropropyl formate
The chemical formula of (2S)-2,3-dichloropropyl formate is given 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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InChI (IUPAC International Chemical Identifier) information of (2S)-2,3-dichloropropyl formate
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of (2S)-2,3-dichloropropyl formate including the registry numbers are listed below, if available:
None available.
(2S)-2,3-dichloropropyl formate Identification Summary Frequently Asked Questions (FAQs)
| What’s the (2S)-2,3-dichloropropyl formate formula? |
|---|
| C4H6Cl2O2 |
| How many atoms and what elements are included in 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 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 (2S)-2,3-dichloropropyl formate’s molar mass? |
| 156.99464 g/mol |
| What’s the SMILES structure of (2S)-2,3-dichloropropyl formate? |
| ClCC(Cl)COC=O |
| What’s the InChI code 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 format 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).