SDF/Mol File of 4-Bromo-2-furoic acid (C5H3BrO3)
Identification of 4-Bromo-2-furoic acid Chemical Compound
| Chemical Formula | C5H3BrO3 |
|---|---|
| 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 4-Bromo-2-furoic acid is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 4-Bromo-2-furoic acid molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- CAS #: 64-17-5
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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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Chemical structure of 4-Bromo-2-furoic acid
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 4-Bromo-2-furoic acid
The chemical formula of 4-Bromo-2-furoic acid is given in chemical formula page of 4-Bromo-2-furoic acid, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 4-Bromo-2-furoic acid
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of 4-Bromo-2-furoic acid including the registry numbers are listed 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 4-Bromo-2-furoic acid formula? |
|---|
| C5H3BrO3 |
| How many atoms and what elements are included in the 4-Bromo-2-furoic acid molecule? |
| 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 kind of bonds are 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 4-Bromo-2-furoic acid’s molar mass? |
| 190.97952 g/mol |
| What’s the SMILES structure of 4-Bromo-2-furoic acid? |
| OC(=O)c1cc(Br)co1 |
| What’s the InChI code 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 format 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).