Structure & Deep Data of 4-Nitrophenol (C6H5NO3)
Identification of 4-Nitrophenol Chemical Compound
Chemical Formula | C6H5NO3 |
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Molecular Weight | 139.1088 g/mol |
IUPAC Name | 4-nitrophenol |
SMILES String | Oc1ccc(cc1)[N+]([O-])=O |
InChI | InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H |
InChIKey | BTJIUGUIPKRLHP-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 4-Nitrophenol molecule contains a total of 15 bond(s). There are 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), 1 nitro group(s) (aromatic), and 1 aromatic hydroxyl(s). Images of the chemical structure of 4-Nitrophenol are given below:
The 2D chemical structure image of 4-Nitrophenol is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 4-Nitrophenol are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of 4-Nitrophenol is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of 4-Nitrophenol. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 4-Nitrophenol is provided here.
The 4-Nitrophenol molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the 4-Nitrophenol molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of 4-Nitrophenol can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
Search Another Chemical Structure
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Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 4-Nitrophenol Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 4-Nitrophenol
The SMILES string of 4-Nitrophenol is Oc1ccc(cc1)[N+]([O-])=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 4-Nitrophenol.
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Structure Data File (SDF/MOL File) of 4-Nitrophenol
The structure data file (SDF/MOL File) of 4-Nitrophenol is available for download in the SDF page of 4-Nitrophenol, which provides the information about the atoms, bonds, connectivity and coordinates of 4-Nitrophenol. The 4-Nitrophenol structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 4-Nitrophenol
The molecular formula of 4-Nitrophenol is available in chemical formula page of 4-Nitrophenol, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of 4-Nitrophenol
The molecular weight of 4-Nitrophenol is available in molecular weight page of 4-Nitrophenol, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of 4-Nitrophenol
The 4-Nitrophenol compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 4-Nitrophenol including the various registry numbers, if available:
- EN300-18010
- BBV-46875826
- 856824-71-0
- 856824-67-4
- Acetaminophen Related Compound F, United States Pharmacopeia (USP) Reference Standard
- 4-Nitrophenol solution, certified reference material, 5000 mug/mL in methanol
- 4-Nitrophenol(Acetaminophen RCF), pharmaceutical secondary standard
- 4-Nitrophenol solution, working solution, for mass spectrometry
- 4-Nitrophenol solution, stock solution, for mass spectrometry
- 4-Nitrophenol, certified reference material, TraceCERT(R)
- F9995-1636
- Z57127483
- I01-4486
- AE-562/40217722
- A800004
- 4-Nitrophenol, PESTANAL(R), analytical standard
- N-3610
- N-3600
- 4-Nitrophenol, JIS special grade, >=99.0%
- N0220
- N0162
- N0161
- H447
- 64070-86-6 (manganese(2+) salt)
- 64047-82-1 (tin(4+) salt)
- 64047-80-9 (iron(3+) salt)
- 57936-22-8 (tin(2+) salt)
- 4-Nitrophenol, ReagentPlus(R), >=99%
- 22098-38-0 (mercury(2+) salt)
- 4-Nitrophenol, spectrophotometric grade
- p-Nitrophenol [UN1663] [Poison]
- ANW-14127
- 4-Nitrophenol, reagent grade, 98%
- 64047-81-0 (magnesium salt)
- 64047-79-6 (aluminum salt)
- 824-78-2 (hydrochloride salt)
- 64047-83-2 (zinc salt)
- LABOTEST-BB LTBB002356
- 4-Nitrophenol, analytical standard
- TIMTEC-BB SBB040875
- HMDB01232
- BDBM31678
- 4-Nitrophenol, 99% 250g
- 4-Nitrophenol, puriss., 99%
- 4-Nitrophenol solution, 10 mM
- 1-HYDROXY-4-NITROBENZOL
- Y92ZL45L4R
- SR-1C2
- SGCUT00249
- PARAGOS 330264
- 4-NITROPHENOL IMP F
- Epitope ID:161303
- bmse000223
- PHENOL,4-NITRO
- p-Nitrophenol solution
- HONP
- para-Nitro-phenol
- 3qvu
- 4-nitrophenol-
- 4-nitro phenol
- 4- nitrophenol
- 4-nitryl phenol
- 4-Notrophenol
- p-nitro phenol
- NPO
- CAS-100-02-7
- p-Nitrophenol [UN1663] [Poison]
- MFCD00007331
- EPA Pesticide Chemical Code 056301
- RCRA waste no. U170
- 4-nitro-phenol
- 1-Hydroxy-4-nitrobenzene
- Paranitrophenol [French,German]
- PNP
- Paranitrofenolo [Italian]
- 4-Nitrofenol [Dutch]
- Paranitrofenol [Dutch]
- p-Nitrofenol [Czech]
- Caswell No. 603
- RCRA waste number U170
- Mononitrophenol
- 4-Nitrofenol
- para-nitrophenol
- p-Nitrofenol
- Paranitrofenolo
- Paranitrofenol
- Phenol, p-nitro-
- p-Hydroxynitrobenzene
- 4-Hydroxynitrobenzene
- Paranitrophenol
- Phenol, 4-nitro-
- Niphen
- 100-02-7
- p-nitrophenol
4-Nitrophenol Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 4-Nitrophenol? |
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C6H5NO3 |
How many atoms and what are the elements included the 4-Nitrophenol molecule? |
15 atom(s) - 5 Hydrogen atom(s), 6 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the 4-Nitrophenol structure? |
15 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), 1 nitro group(s) (aromatic), and 1 aromatic hydroxyl(s) |
What’s the 4-Nitrophenol’s molecular weight? |
139.1088 g/mol |
What’s the SMILES code of 4-Nitrophenol? |
Oc1ccc(cc1)[N+]([O-])=O |
What’s the InChI string of 4-Nitrophenol? |
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H |
What’s the InChIKey code of 4-Nitrophenol? |
BTJIUGUIPKRLHP-UHFFFAOYSA-N |
5578
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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).