Structure & Deep Data of 1-chloroethyl 4-nitrophenyl carbonate (C9H8ClNO5)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 1-chloroethyl 4-nitrophenyl carbonate molecule contains a total of 24 bond(s). There are 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). Images of the chemical structure of 1-chloroethyl 4-nitrophenyl carbonate are given below:

The 2D chemical structure image of 1-chloroethyl 4-nitrophenyl carbonate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 1-chloroethyl 4-nitrophenyl carbonate 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 1-chloroethyl 4-nitrophenyl carbonate 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 1-chloroethyl 4-nitrophenyl carbonate. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying 1-chloroethyl 4-nitrophenyl carbonate Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of 1-chloroethyl 4-nitrophenyl carbonate

  The SMILES string of 1-chloroethyl 4-nitrophenyl carbonate is CC(Cl)OC(=O)Oc1ccc(cc1)[N+]([O-])=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 1-chloroethyl 4-nitrophenyl carbonate.

• 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 about the 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 cheminformatics software systems and applications.

• Chemical formula of 1-chloroethyl 4-nitrophenyl carbonate

  The molecular formula of 1-chloroethyl 4-nitrophenyl carbonate is available 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.

• 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 in the molecular formula.

• Other names (synonyms) or registry numbers of 1-chloroethyl 4-nitrophenyl carbonate

  The 1-chloroethyl 4-nitrophenyl carbonate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 1-chloroethyl 4-nitrophenyl carbonate including the various 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

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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 the elements included 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 kind of bonds are included 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 1-chloroethyl 4-nitrophenyl carbonate’s molecular weight?
245.61652 g/mol
What’s the SMILES code of 1-chloroethyl 4-nitrophenyl carbonate?
CC(Cl)OC(=O)Oc1ccc(cc1)[N+]([O-])=O
What’s the InChI string 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 code 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).