SDF/Mol File of 1-Bromo-3-nitrobenzene (C6H4BrNO2)
Identification of 1-Bromo-3-nitrobenzene Chemical Compound
Chemical Formula | C6H4BrNO2 |
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Molecular Weight | 202.00546 g/mol |
IUPAC Name | 1-bromo-3-nitrobenzene |
SMILES String | [O-][N+](=O)c1cccc(Br)c1 |
InChI | InChI=1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H |
InChIKey | FWIROFMBWVMWLB-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1-Bromo-3-nitrobenzene 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 1-Bromo-3-nitrobenzene 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 1-Bromo-3-nitrobenzene Molecule
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Chemical structure of 1-Bromo-3-nitrobenzene
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1-Bromo-3-nitrobenzene is available in chemical structure page of 1-Bromo-3-nitrobenzene, 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 1-Bromo-3-nitrobenzene
The molecular weight of 1-Bromo-3-nitrobenzene is available in molecular weight page of 1-Bromo-3-nitrobenzene, 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 1-Bromo-3-nitrobenzene
The chemical formula of 1-Bromo-3-nitrobenzene is given in chemical formula page of 1-Bromo-3-nitrobenzene, 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 1-Bromo-3-nitrobenzene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1-Bromo-3-nitrobenzene is:
InChI=1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
It can provide a standard way to encode the molecular information of 1-Bromo-3-nitrobenzene 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 1-Bromo-3-nitrobenzene is:
InChIKey=FWIROFMBWVMWLB-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1-Bromo-3-nitrobenzene, but it needs to be linked to the full InChI to get back to the original structure of the 1-Bromo-3-nitrobenzene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1-Bromo-3-nitrobenzene
The 1-Bromo-3-nitrobenzene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1-Bromo-3-nitrobenzene including the registry numbers are listed below, if available:
- C-09684
- EN300-21080
- BBV-60752331
- m-Nitrobromobenzene;1-bromo-3-nitro-benzen;1-Nitro-3-brombenzen;1-Nitro-3-bromobenzene;3-Bromo-1-nitrobenzene
- m-Nitrobromobenzene, liquid or solid [UN2732] [Keep away from food]
- m-Nitrobromobenzene, liquid or solid [UN2732] [Keep away from food]
- W-105381
- I01-0562
- AB01333606-02
- B-8220
- A24686
- B0623
- 1-Bromo-3-nitrobenzene (unstable at 56 C)
- RTC-062816
- 1-Bromo-3-nitrobenzene, 97% 5g
- MFCD00024298
- ANW-32986
- m-Nitrobromobenzene, liquid or solid
- OTAVA-BB 1362062
- 1-Bromo-3-nitrobenzene, 97%
- PARAGOS 530459
- 1-bromo-3-nitro benzene
- 4-Bromo-2-nitrobenzene
- 1-Nitro-3-bromobenzene
- 1-Bromo 3-nitrobenzene
- 3-nitro-1-bromobenzene
- 3-bromo-nitrobenzene
- 1-Bromo-3-nitrobenzene (unstable at 56 C) [Forbidden]
- 61878-56-6
- BROMONITROBENZENE-3
- 3-bromo-1-nitrobenzene
- 1-bromo-3-nitro-benzene
- m-Nitrobromobenzene
- 3-Nitrobromobenzene
- Benzene, 1-bromo-3-nitro-
- M-BROMONITROBENZENE
- 585-79-5
- 3-Bromonitrobenzene
1-Bromo-3-nitrobenzene Identification Summary Frequently Asked Questions (FAQs)
What’s the 1-Bromo-3-nitrobenzene formula? |
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C6H4BrNO2 |
How many atoms and what elements are included in the 1-Bromo-3-nitrobenzene molecule? |
14 atom(s) - 4 Hydrogen atom(s), 6 Carbon atom(s), 1 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Bromine atom(s) |
How many chemical bonds and what kind of bonds are in the 1-Bromo-3-nitrobenzene structure? |
14 bond(s) - 10 non-H bond(s), 8 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 nitro group(s) (aromatic) |
What’s the 1-Bromo-3-nitrobenzene’s molar mass? |
202.00546 g/mol |
What’s the SMILES structure of 1-Bromo-3-nitrobenzene? |
[O-][N+](=O)c1cccc(Br)c1 |
What’s the InChI code of 1-Bromo-3-nitrobenzene? |
InChI=1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H |
What’s the InChIKey format of 1-Bromo-3-nitrobenzene? |
FWIROFMBWVMWLB-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).