Formula of 1-chloroethyl 4-nitrophenyl carbonate (C9H8ClNO5)
Identification of 1-chloroethyl 4-nitrophenyl carbonate Chemical Compound
| Chemical Formula | C9H8ClNO5 |
|---|---|
| Molecular Weight | 245.61652 g/mol |
| IUPAC Name | (1-chloroethyl) (4-nitrophenyl) carbonate |
| SMILES String | CC(Cl)OC(=O)Oc1ccc(cc1)[N+]([O-])=O |
| InChI | InChI=1S/C9H8ClNO5/c1-6(10)15-9(12)16-8-4-2-7(3-5-8)11(13)14/h2-6H,1H3 |
| InChIKey | DXVQFTPXVZUWIF-UHFFFAOYSA-N |
Chemical Formula Description
The 1-chloroethyl 4-nitrophenyl carbonate molecule contains a total of 24 atom(s). There are 8 Hydrogen atom(s), 9 Carbon atom(s), 1 Nitrogen atom(s), 5 Oxygen atom(s), and 1 Chlorine atom(s). A chemical formula of 1-chloroethyl 4-nitrophenyl carbonate can therefore be written as:
C9H8ClNO5
The chemical formula of 1-chloroethyl 4-nitrophenyl carbonate 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 1-chloroethyl 4-nitrophenyl carbonate Molecule
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Structure Data File (SDF/MOL File) of 1-chloroethyl 4-nitrophenyl carbonate
The structure data file (SDF/MOL File) of 1-chloroethyl 4-nitrophenyl carbonate is available for download in the SDF page of 1-chloroethyl 4-nitrophenyl carbonate providing the information about the atoms, bonds, connectivity and coordinates of 1-chloroethyl 4-nitrophenyl carbonate, which is not completely available in the chemical formula representation. The 1-chloroethyl 4-nitrophenyl carbonate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 1-chloroethyl 4-nitrophenyl carbonate
The chemical structure image of 1-chloroethyl 4-nitrophenyl carbonate is available in chemical structure page of 1-chloroethyl 4-nitrophenyl carbonate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 1-chloroethyl 4-nitrophenyl carbonate and the chemical bonds that hold the atoms together.
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Molecular weight of 1-chloroethyl 4-nitrophenyl carbonate
The molecular weight of 1-chloroethyl 4-nitrophenyl carbonate is available in molecular weight page of 1-chloroethyl 4-nitrophenyl carbonate, 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 1-chloroethyl 4-nitrophenyl carbonate.
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InChI (IUPAC International Chemical Identifier) information of 1-chloroethyl 4-nitrophenyl carbonate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 1-chloroethyl 4-nitrophenyl carbonate is:
InChI=1S/C9H8ClNO5/c1-6(10)15-9(12)16-8-4-2-7(3-5-8)11(13)14/h2-6H,1H3
It can provide a standard way to encode the molecular information of 1-chloroethyl 4-nitrophenyl carbonate 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-chloroethyl 4-nitrophenyl carbonate is:
InChIKey=DXVQFTPXVZUWIF-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1-chloroethyl 4-nitrophenyl carbonate, but it needs to be linked to the full InChI to get back to the original structure of the 1-chloroethyl 4-nitrophenyl carbonate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1-chloroethyl 4-nitrophenyl carbonate
The 1-chloroethyl 4-nitrophenyl carbonate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 1-chloroethyl 4-nitrophenyl carbonate including the registry numbers is given below, if available:
- Carbonic acid 4-nitro-phenyl ester 1-chloro-ethyl ester
- Carbonic acid,4-nitrophenyl ester 1-chloroethyl ester
- Z-8113
- alpha-chloroethyl para-nitrophenyl Carbonate
- alpha-chloroethyl 4-nitrophenyl carbonate
- 1-Chloroethyl p-Nitrophenyl Carbonate
- CS-M3307
- AN-584/43503106
- Carbonic acid, 1-chloroethyl 4-nitrophenyl ester
- 1-chloroethyl (4-nitrophenyl) Carbonate
- 1-chloroethyl 4-nitrophenyl carbonate
- 101623-69-2
1-chloroethyl 4-nitrophenyl carbonate Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 1-chloroethyl 4-nitrophenyl carbonate? |
|---|
| C9H8ClNO5 |
| How many atoms and what are they in the 1-chloroethyl 4-nitrophenyl carbonate structure? |
| 24 atom(s) - 8 Hydrogen atom(s), 9 Carbon atom(s), 1 Nitrogen atom(s), 5 Oxygen atom(s), and 1 Chlorine atom(s) |
| How many chemical bonds and what are they in the 1-chloroethyl 4-nitrophenyl carbonate structure? |
| 24 bond(s) - 16 non-H bond(s), 9 multiple bond(s), 5 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 carbonate (-thio) derivative(s), and 1 nitro group(s) (aromatic) |
| What’s the molecular weight of 1-chloroethyl 4-nitrophenyl carbonate? |
| 245.61652 g/mol |
| What’s the SMILES string of 1-chloroethyl 4-nitrophenyl carbonate? |
| CC(Cl)OC(=O)Oc1ccc(cc1)[N+]([O-])=O |
| What’s the InChI of 1-chloroethyl 4-nitrophenyl carbonate? |
| InChI=1S/C9H8ClNO5/c1-6(10)15-9(12)16-8-4-2-7(3-5-8)11(13)14/h2-6H,1H3 |
| What’s the InChIKey of 1-chloroethyl 4-nitrophenyl carbonate? |
| DXVQFTPXVZUWIF-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).