Structure & Deep Data of Benzoic acid, 2-chloro, 3-butenyl ester (C11H11ClO2)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Benzoic acid, 2-chloro, 3-butenyl ester molecule contains a total of 25 bond(s). There are 14 non-H bond(s), 8 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 ester(s) (aromatic). Images of the chemical structure of Benzoic acid, 2-chloro, 3-butenyl ester are given below:

The 2D chemical structure image of Benzoic acid, 2-chloro, 3-butenyl ester is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Benzoic acid, 2-chloro, 3-butenyl ester 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 Benzoic acid, 2-chloro, 3-butenyl ester 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 Benzoic acid, 2-chloro, 3-butenyl ester. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Benzoic acid, 2-chloro, 3-butenyl ester Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Benzoic acid, 2-chloro, 3-butenyl ester

  The SMILES string of Benzoic acid, 2-chloro, 3-butenyl ester is Clc1ccccc1C(=O)OCCC=C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Benzoic acid, 2-chloro, 3-butenyl ester.

• Structure Data File (SDF/MOL File) of Benzoic acid, 2-chloro, 3-butenyl ester

  The structure data file (SDF/MOL File) of Benzoic acid, 2-chloro, 3-butenyl ester is available for download in the SDF page of Benzoic acid, 2-chloro, 3-butenyl ester, which provides the information about the atoms, bonds, connectivity and coordinates of Benzoic acid, 2-chloro, 3-butenyl ester. The Benzoic acid, 2-chloro, 3-butenyl ester structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of Benzoic acid, 2-chloro, 3-butenyl ester

  The molecular formula of Benzoic acid, 2-chloro, 3-butenyl ester is available in chemical formula page of Benzoic acid, 2-chloro, 3-butenyl ester, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of Benzoic acid, 2-chloro, 3-butenyl ester

  The molecular weight of Benzoic acid, 2-chloro, 3-butenyl ester is available in molecular weight page of Benzoic acid, 2-chloro, 3-butenyl ester, 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 Benzoic acid, 2-chloro, 3-butenyl ester

  The Benzoic acid, 2-chloro, 3-butenyl ester compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Benzoic acid, 2-chloro, 3-butenyl ester including the various registry numbers, if available:

  • but-3-enyl 2-chlorobenzoate
  • Benzoic acid, 2-chloro, 3-butenyl ester

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Benzoic acid, 2-chloro, 3-butenyl ester Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Benzoic acid, 2-chloro, 3-butenyl ester?
C11H11ClO2
How many atoms and what are the elements included the Benzoic acid, 2-chloro, 3-butenyl ester molecule?
25 atom(s) - 11 Hydrogen atom(s), 11 Carbon atom(s), 2 Oxygen atom(s), and 1 Chlorine atom(s)
How many chemical bonds and what kind of bonds are included the Benzoic acid, 2-chloro, 3-butenyl ester structure?
25 bond(s) - 14 non-H bond(s), 8 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 ester(s) (aromatic)
What’s the Benzoic acid, 2-chloro, 3-butenyl ester’s molecular weight?
210.65684 g/mol
What’s the SMILES code of Benzoic acid, 2-chloro, 3-butenyl ester?
Clc1ccccc1C(=O)OCCC=C
What’s the InChI string of Benzoic acid, 2-chloro, 3-butenyl ester?
InChI=1S/C11H11ClO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h2,4-7H,1,3,8H2
What’s the InChIKey code of Benzoic acid, 2-chloro, 3-butenyl ester?
GSTHBFGBLMWSHY-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).