Formula of 4-Bromo-2-furoic acid (C5H3BrO3)
Identification of 4-Bromo-2-furoic acid Chemical Compound
Chemical Formula | C5H3BrO3 |
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Molecular Weight | 190.97952 g/mol |
IUPAC Name | 4-bromofuran-2-carboxylic acid |
SMILES String | OC(=O)c1cc(Br)co1 |
InChI | InChI=1S/C5H3BrO3/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8) |
InChIKey | QALYBHRYGIXHOF-UHFFFAOYSA-N |
Chemical Formula Description
The 4-Bromo-2-furoic acid molecule contains a total of 12 atom(s). There are 3 Hydrogen atom(s), 5 Carbon atom(s), 3 Oxygen atom(s), and 1 Bromine atom(s). A chemical formula of 4-Bromo-2-furoic acid can therefore be written as:
C5H3BrO3
The chemical formula of 4-Bromo-2-furoic 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 4-Bromo-2-furoic acid Molecule
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Structure Data File (SDF/MOL File) of 4-Bromo-2-furoic acid
The structure data file (SDF/MOL File) of 4-Bromo-2-furoic acid is available for download in the SDF page of 4-Bromo-2-furoic acid providing the information about the atoms, bonds, connectivity and coordinates of 4-Bromo-2-furoic acid, which is not completely available in the chemical formula representation. The 4-Bromo-2-furoic 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-Bromo-2-furoic acid
The chemical structure image of 4-Bromo-2-furoic acid is available in chemical structure page of 4-Bromo-2-furoic acid, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 4-Bromo-2-furoic acid and the chemical bonds that hold the atoms together.
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Molecular weight of 4-Bromo-2-furoic acid
The molecular weight of 4-Bromo-2-furoic acid is available in molecular weight page of 4-Bromo-2-furoic 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-Bromo-2-furoic acid.
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InChI (IUPAC International Chemical Identifier) information of 4-Bromo-2-furoic acid
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 4-Bromo-2-furoic acid is:
InChI=1S/C5H3BrO3/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8)
It can provide a standard way to encode the molecular information of 4-Bromo-2-furoic 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-Bromo-2-furoic acid is:
InChIKey=QALYBHRYGIXHOF-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4-Bromo-2-furoic acid, but it needs to be linked to the full InChI to get back to the original structure of the 4-Bromo-2-furoic acid since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-Bromo-2-furoic acid
The 4-Bromo-2-furoic acid compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 4-Bromo-2-furoic acid including the registry numbers is given below, if available:
- EN300-137612
- Z1741979429
- I14-15804
- M-9813
- Z4623
- 4CH-006748
- CS-W009277
- WTI-10098
- MFCD00092494
- ANW-64238
- 2-Furancarboxylic acid,4-bromo-
- 4-bromo furan-2-carboxylic acid
- 2-Furoic acid, 4-bromo-
- N-4-Benzoylcytosine
- 2-FURANCARBOXYLIC ACID, 4-BROMO-
- 4-BROMOFURAN-2-CARBOXYLICACID
- 4-BROMO-FURAN-2-CARBOXYLIC ACID
- 4-BROMO-2-FURANCARBOXYLIC ACID
- 3439-02-9
- 4-Bromo-2-furoic acid
4-Bromo-2-furoic acid Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 4-Bromo-2-furoic acid? |
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C5H3BrO3 |
How many atoms and what are they in the 4-Bromo-2-furoic acid structure? |
12 atom(s) - 3 Hydrogen atom(s), 5 Carbon atom(s), 3 Oxygen atom(s), and 1 Bromine atom(s) |
How many chemical bonds and what are they in the 4-Bromo-2-furoic acid structure? |
12 bond(s) - 9 non-H bond(s), 6 multiple bond(s), 1 rotatable bond(s), 1 double bond(s), 5 aromatic bond(s), 1 five-membered ring(s), 1 carboxylic acid(s) (aromatic), 1 hydroxyl group(s), and 1 Furane(s) |
What’s the molecular weight of 4-Bromo-2-furoic acid? |
190.97952 g/mol |
What’s the SMILES string of 4-Bromo-2-furoic acid? |
OC(=O)c1cc(Br)co1 |
What’s the InChI of 4-Bromo-2-furoic acid? |
InChI=1S/C5H3BrO3/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8) |
What’s the InChIKey of 4-Bromo-2-furoic acid? |
QALYBHRYGIXHOF-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).