Formula of Benzoic acid, 2-chloro, 3-butenyl ester (C11H11ClO2)
Identification of Benzoic acid, 2-chloro, 3-butenyl ester Chemical Compound
Chemical Formula | C11H11ClO2 |
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Molecular Weight | 210.65684 g/mol |
IUPAC Name | but-3-en-1-yl 2-chlorobenzoate |
SMILES String | Clc1ccccc1C(=O)OCCC=C |
InChI | InChI=1S/C11H11ClO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h2,4-7H,1,3,8H2 |
InChIKey | GSTHBFGBLMWSHY-UHFFFAOYSA-N |
Chemical Formula Description
The Benzoic acid, 2-chloro, 3-butenyl ester molecule contains a total of 25 atom(s). There are 11 Hydrogen atom(s), 11 Carbon atom(s), 2 Oxygen atom(s), and 1 Chlorine atom(s). A chemical formula of Benzoic acid, 2-chloro, 3-butenyl ester can therefore be written as:
C11H11ClO2
The chemical formula of Benzoic acid, 2-chloro, 3-butenyl ester 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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Additional Information for Identifying Benzoic acid, 2-chloro, 3-butenyl ester Molecule
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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 providing the information about the atoms, bonds, connectivity and coordinates of Benzoic acid, 2-chloro, 3-butenyl ester, which is not completely available in the chemical formula representation. The Benzoic acid, 2-chloro, 3-butenyl ester structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Benzoic acid, 2-chloro, 3-butenyl ester
The chemical structure image of Benzoic acid, 2-chloro, 3-butenyl ester is available in chemical structure page of Benzoic acid, 2-chloro, 3-butenyl ester, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Benzoic acid, 2-chloro, 3-butenyl ester and the chemical bonds that hold the atoms together.
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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 specified in the chemical formula of Benzoic acid, 2-chloro, 3-butenyl ester.
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InChI (IUPAC International Chemical Identifier) information of Benzoic acid, 2-chloro, 3-butenyl ester
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Benzoic acid, 2-chloro, 3-butenyl ester is:
InChI=1S/C11H11ClO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h2,4-7H,1,3,8H2
It can provide a standard way to encode the molecular information of Benzoic acid, 2-chloro, 3-butenyl ester 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 Benzoic acid, 2-chloro, 3-butenyl ester is:
InChIKey=GSTHBFGBLMWSHY-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Benzoic acid, 2-chloro, 3-butenyl ester, but it needs to be linked to the full InChI to get back to the original structure of the Benzoic acid, 2-chloro, 3-butenyl ester since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Benzoic acid, 2-chloro, 3-butenyl ester
The Benzoic acid, 2-chloro, 3-butenyl ester compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Benzoic acid, 2-chloro, 3-butenyl ester including the registry numbers is given below, if available:
- but-3-enyl 2-chlorobenzoate
- Benzoic acid, 2-chloro, 3-butenyl ester
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? |
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C11H11ClO2 |
How many atoms and what are they in the Benzoic acid, 2-chloro, 3-butenyl ester structure? |
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 are they in 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 molecular weight of Benzoic acid, 2-chloro, 3-butenyl ester? |
210.65684 g/mol |
What’s the SMILES string of Benzoic acid, 2-chloro, 3-butenyl ester? |
Clc1ccccc1C(=O)OCCC=C |
What’s the InChI 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 of Benzoic acid, 2-chloro, 3-butenyl ester? |
GSTHBFGBLMWSHY-UHFFFAOYSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).