Formula of 4-phosphonobenzoic acid (C7H7O5P)
Identification of 4-phosphonobenzoic acid Chemical Compound
Chemical Formula | C7H7O5P |
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Molecular Weight | 202.101242 g/mol |
IUPAC Name | 4-phosphonobenzoic acid |
SMILES String | OC(=O)c1ccc(cc1)P(O)(O)=O |
InChI | InChI=1S/C7H7O5P/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H2,10,11,12) |
InChIKey | IEQICHVXWFGDAN-UHFFFAOYSA-N |
Chemical Formula Description
The 4-phosphonobenzoic acid molecule contains a total of 20 atom(s). There are 7 Hydrogen atom(s), 7 Carbon atom(s), 5 Oxygen atom(s), and 1 Phosphorous atom(s). A chemical formula of 4-phosphonobenzoic acid can therefore be written as:
C7H7O5P
The chemical formula of 4-phosphonobenzoic acid 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 4-phosphonobenzoic acid Molecule
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Structure Data File (SDF/MOL File) of 4-phosphonobenzoic acid
The structure data file (SDF/MOL File) of 4-phosphonobenzoic acid is available for download in the SDF page of 4-phosphonobenzoic acid providing the information about the atoms, bonds, connectivity and coordinates of 4-phosphonobenzoic acid, which is not completely available in the chemical formula representation. The 4-phosphonobenzoic acid structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 4-phosphonobenzoic acid
The chemical structure image of 4-phosphonobenzoic acid is available in chemical structure page of 4-phosphonobenzoic acid, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 4-phosphonobenzoic acid and the chemical bonds that hold the atoms together.
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Molecular weight of 4-phosphonobenzoic acid
The molecular weight of 4-phosphonobenzoic acid is available in molecular weight page of 4-phosphonobenzoic acid, 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 4-phosphonobenzoic acid.
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InChI (IUPAC International Chemical Identifier) information of 4-phosphonobenzoic acid
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 4-phosphonobenzoic acid is:
InChI=1S/C7H7O5P/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)
It can provide a standard way to encode the molecular information of 4-phosphonobenzoic acid 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 4-phosphonobenzoic acid is:
InChIKey=IEQICHVXWFGDAN-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4-phosphonobenzoic acid, but it needs to be linked to the full InChI to get back to the original structure of the 4-phosphonobenzoic acid since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-phosphonobenzoic acid
The 4-phosphonobenzoic acid compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 4-phosphonobenzoic acid including the registry numbers is given below, if available:
- MFCD00159431
- Benzoic acid, 4-phosphono- (9CI)
- Benzoic acid, 4-phosphono-
- Benzoic acid,4-phosphono-
- (4-Carboxyphenyl)phosphonic acid
- BENZOIC ACID, (p-PHOSPHONO)-
- (p-Phosphono)benzoic acid
- (p-Carboxyphenyl)phosphonic acid
- 4-carboxyphenylphosphonic acid
- 618-21-3
4-phosphonobenzoic acid Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 4-phosphonobenzoic acid? |
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C7H7O5P |
How many atoms and what are they in the 4-phosphonobenzoic acid structure? |
20 atom(s) - 7 Hydrogen atom(s), 7 Carbon atom(s), 5 Oxygen atom(s), and 1 Phosphorous atom(s) |
How many chemical bonds and what are they in the 4-phosphonobenzoic acid structure? |
20 bond(s) - 13 non-H bond(s), 8 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aromatic), 3 hydroxyl group(s), and 1 phosphonate(s) (thio-) |
What’s the molecular weight of 4-phosphonobenzoic acid? |
202.101242 g/mol |
What’s the SMILES string of 4-phosphonobenzoic acid? |
OC(=O)c1ccc(cc1)P(O)(O)=O |
What’s the InChI of 4-phosphonobenzoic acid? |
InChI=1S/C7H7O5P/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H2,10,11,12) |
What’s the InChIKey of 4-phosphonobenzoic acid? |
IEQICHVXWFGDAN-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).