SDF/Mol File of 1,2,3-Trichloropentafluoropropane (C3Cl3F5)
Identification of 1,2,3-Trichloropentafluoropropane Chemical Compound
| Chemical Formula | C3Cl3F5 |
|---|---|
| Molecular Weight | 237.38222 g/mol |
| IUPAC Name | 1,2,3-trichloro-1,1,2,3,3-pentafluoropropane |
| SMILES String | FC(F)(Cl)C(F)(Cl)C(F)(F)Cl |
| InChI | InChI=1S/C3Cl3F5/c4-1(7,2(5,8)9)3(6,10)11 |
| InChIKey | AIDLQDHQDQZVQM-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1,2,3-Trichloropentafluoropropane 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 1,2,3-Trichloropentafluoropropane 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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- 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 1,2,3-Trichloropentafluoropropane Molecule
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Chemical structure of 1,2,3-Trichloropentafluoropropane
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1,2,3-Trichloropentafluoropropane is available in chemical structure page of 1,2,3-Trichloropentafluoropropane, 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 1,2,3-Trichloropentafluoropropane
The molecular weight of 1,2,3-Trichloropentafluoropropane is available in molecular weight page of 1,2,3-Trichloropentafluoropropane, 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 1,2,3-Trichloropentafluoropropane
The chemical formula of 1,2,3-Trichloropentafluoropropane is given in chemical formula page of 1,2,3-Trichloropentafluoropropane, 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 1,2,3-Trichloropentafluoropropane
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1,2,3-Trichloropentafluoropropane is:
InChI=1S/C3Cl3F5/c4-1(7,2(5,8)9)3(6,10)11
It can provide a standard way to encode the molecular information of 1,2,3-Trichloropentafluoropropane 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 1,2,3-Trichloropentafluoropropane is:
InChIKey=AIDLQDHQDQZVQM-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1,2,3-Trichloropentafluoropropane, but it needs to be linked to the full InChI to get back to the original structure of the 1,2,3-Trichloropentafluoropropane since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1,2,3-Trichloropentafluoropropane
The 1,2,3-Trichloropentafluoropropane compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1,2,3-Trichloropentafluoropropane including the registry numbers are listed below, if available:
- 1,2,3-tris(chloranyl)-1,1,2,3,3-pentakis(fluoranyl)propane
- Propane,1,2,3-trichloro-1,1,2,3,3-pentafluoro-
- 1,2,3-Trichloro-1,1,2,3,3-pentafluoropropane #
- 1,1,2,3,3-Pentafluoro-1,2,3-trichloropropane
- 1,1,2,3,3-Pentafluoro-1,2,3-trichloro propane
- MFCD00069131
- Pentafluoro-1,2,3-trichloropropane
- Propane, 1,2,3-trichloropentafluoro-
- Propane, 1,2,3-trichloro-1,1,2,3,3-pentafluoro-
- 76-17-5
- 1,2,3-Trichloropentafluoropropane
- C-54109
- A838627
1,2,3-Trichloropentafluoropropane Identification Summary Frequently Asked Questions (FAQs)
| What’s the 1,2,3-Trichloropentafluoropropane formula? |
|---|
| C3Cl3F5 |
| How many atoms and what elements are included in the 1,2,3-Trichloropentafluoropropane molecule? |
| 11 atom(s) - 3 Carbon atom(s), 5 Fluorine atom(s), and 3 Chlorine atom(s) |
| How many chemical bonds and what kind of bonds are in the 1,2,3-Trichloropentafluoropropane structure? |
| 10 bond(s) - 10 non-H bond(s) |
| What’s the 1,2,3-Trichloropentafluoropropane’s molar mass? |
| 237.38222 g/mol |
| What’s the SMILES structure of 1,2,3-Trichloropentafluoropropane? |
| FC(F)(Cl)C(F)(Cl)C(F)(F)Cl |
| What’s the InChI code of 1,2,3-Trichloropentafluoropropane? |
| InChI=1S/C3Cl3F5/c4-1(7,2(5,8)9)3(6,10)11 |
| What’s the InChIKey format of 1,2,3-Trichloropentafluoropropane? |
| AIDLQDHQDQZVQM-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).