Formula of 4-Nitrophenol (C6H5NO3)
Identification of 4-Nitrophenol Chemical Compound
| Chemical Formula | C6H5NO3 |
|---|---|
| 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 Formula Description
The 4-Nitrophenol molecule contains a total of 15 atom(s). There are 5 Hydrogen atom(s), 6 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s). A chemical formula of 4-Nitrophenol can therefore be written as:
C6H5NO3
The chemical formula of 4-Nitrophenol 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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- 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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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 providing the information about the atoms, bonds, connectivity and coordinates of 4-Nitrophenol, which is not completely available in the chemical formula representation. The 4-Nitrophenol 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-Nitrophenol
The chemical structure image of 4-Nitrophenol is available in chemical structure page of 4-Nitrophenol, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 4-Nitrophenol and the chemical bonds that hold the atoms together.
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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 specified in the chemical formula of 4-Nitrophenol.
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InChI (IUPAC International Chemical Identifier) information of 4-Nitrophenol
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 4-Nitrophenol is:
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
It can provide a standard way to encode the molecular information of 4-Nitrophenol 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-Nitrophenol is:
InChIKey=BTJIUGUIPKRLHP-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4-Nitrophenol, but it needs to be linked to the full InChI to get back to the original structure of the 4-Nitrophenol since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-Nitrophenol
The 4-Nitrophenol compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 4-Nitrophenol including the registry numbers is given below, 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? |
|---|
| C6H5NO3 |
| How many atoms and what are they in the 4-Nitrophenol structure? |
| 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 are they in 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 molecular weight of 4-Nitrophenol? |
| 139.1088 g/mol |
| What’s the SMILES string of 4-Nitrophenol? |
| Oc1ccc(cc1)[N+]([O-])=O |
| What’s the InChI of 4-Nitrophenol? |
| InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H |
| What’s the InChIKey of 4-Nitrophenol? |
| BTJIUGUIPKRLHP-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).