Molecular Weight 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 |
Molecular Weight Description
The 1-chloroethyl 4-nitrophenyl carbonate molecule consists of 8 Hydrogen atom(s), 9 Carbon atom(s), 1 Nitrogen atom(s), 5 Oxygen atom(s), and 1 Chlorine atom(s) - a total of 24 atom(s). The molecular weight of 1-chloroethyl 4-nitrophenyl carbonate is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 245.61652 · \frac{g}{mol} $$
The exact term of the above molecular weight is “molar mass”, which is based on the atomic mass of each element. Molecular weight is actually an older term of “relative molar mass” or “molecular mass”, which is a dimensionless quantity equal to the molar mass divided by the molar mass constant defined by 1 g/mol.
Molecular masses are calculated from the standard atomic weights of each nuclide, while molar masses are calculated from the atomic mass of each element. The atomic mass takes into account the isotopic distribution of the element in a given sample.
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- CAS #: 64-17-5
- Formula: C2H5OH
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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 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, which provides the information on atoms, bonds, connectivity and coordinates of 1-chloroethyl 4-nitrophenyl carbonate. The 1-chloroethyl 4-nitrophenyl carbonate structure data file can be imported to most of the chemistry-related software, providing three-dimensional visualization and further analysis.
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Chemical structure of 1-chloroethyl 4-nitrophenyl carbonate
The molecular structure image of 1-chloroethyl 4-nitrophenyl carbonate is available in chemical structure page of 1-chloroethyl 4-nitrophenyl carbonate, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in 1-chloroethyl 4-nitrophenyl carbonate and the chemical bonds that hold the atoms together.
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Chemical formula of 1-chloroethyl 4-nitrophenyl carbonate
The molecular formula of 1-chloroethyl 4-nitrophenyl carbonate is given in chemical formula page of 1-chloroethyl 4-nitrophenyl carbonate, 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-chloroethyl 4-nitrophenyl carbonate
In addition to the molecular weight information, the structural information of 1-chloroethyl 4-nitrophenyl carbonate in a textual expression is available via InChi. The full standard InChI of 1-chloroethyl 4-nitrophenyl carbonate is given below:
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 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
It may allow easier web searches for 1-chloroethyl 4-nitrophenyl carbonate. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the 1-chloroethyl 4-nitrophenyl carbonate as 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
There may be different names of the 1-chloroethyl 4-nitrophenyl carbonate compound depending on the various situations of industrial applications, which are given below including the registry numbers 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 formula of 1-chloroethyl 4-nitrophenyl carbonate? |
|---|
| C9H8ClNO5 |
| How many atoms and what are the elements in the 1-chloroethyl 4-nitrophenyl carbonate molecule? |
| 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 types of bonds are 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 molar mass of 1-chloroethyl 4-nitrophenyl carbonate? |
| 245.61652 g/mol |
| What’s the SMILES format of 1-chloroethyl 4-nitrophenyl carbonate? |
| CC(Cl)OC(=O)Oc1ccc(cc1)[N+]([O-])=O |
| What’s the InChI format 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 string 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).