Formula of Diphenan (C14H13NO2)
Identification of Diphenan Chemical Compound
| Chemical Formula | C14H13NO2 |
|---|---|
| Molecular Weight | 227.25852 g/mol |
| IUPAC Name | (4-benzylphenyl) carbamate |
| SMILES String | NC(=O)Oc2ccc(Cc1ccccc1)cc2 |
| InChI | InChI=1S/C14H13NO2/c15-14(16)17-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,16) |
| InChIKey | ZBJBRUSGEJORQL-UHFFFAOYSA-N |
Chemical Formula Description
The Diphenan molecule contains a total of 30 atom(s). There are 13 Hydrogen atom(s), 14 Carbon atom(s), 1 Nitrogen atom(s), and 2 Oxygen atom(s). A chemical formula of Diphenan can therefore be written as:
C14H13NO2
The chemical formula of Diphenan 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 Diphenan Molecule
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Structure Data File (SDF/MOL File) of Diphenan
The structure data file (SDF/MOL File) of Diphenan is available for download in the SDF page of Diphenan providing the information about the atoms, bonds, connectivity and coordinates of Diphenan, which is not completely available in the chemical formula representation. The Diphenan structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Diphenan
The chemical structure image of Diphenan is available in chemical structure page of Diphenan, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Diphenan and the chemical bonds that hold the atoms together.
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Molecular weight of Diphenan
The molecular weight of Diphenan is available in molecular weight page of Diphenan, 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 Diphenan.
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InChI (IUPAC International Chemical Identifier) information of Diphenan
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Diphenan is:
InChI=1S/C14H13NO2/c15-14(16)17-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,16)
It can provide a standard way to encode the molecular information of Diphenan 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 Diphenan is:
InChIKey=ZBJBRUSGEJORQL-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Diphenan, but it needs to be linked to the full InChI to get back to the original structure of the Diphenan since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Diphenan
The Diphenan compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Diphenan including the registry numbers is given below, if available:
- SR-01000945032-1
- CAS-101-71-3
- p-Cresol, .alpha.-phenyl-, carbamate
- alpha-Phenyl-p-cresol carbamate
- U129BBY8DB
- (4-benzylphenyl)carbamate
- p-Cresol, carbamate
- Phenol, carbamate
- difenan
- Diphenan [INN:DCF]
- Difenano
- Diphenanum
- Parabencilfenol
- C14H13NO2
- Carbamic acid, .alpha.-phenyl-p-tolyl ester
- p-Hydroxydiphenylmethane carbamic acid ester
- .alpha.-Phenyl-p-cresol carbamate
- GNF-Pf-1544
- Phenol, 4-(phenylmethyl)-, carbamate
- p-Cresol, alpha-phenyl-, carbamate
- 4-Benzylphenyl carbamate
- Diphenan, pharmaceutical
- 4-(Phenylmethyl)phenol carbamate
- Parabencilfenol [Spanish]
- Diphenan (pharmaceutical)
- Diphenanum [INN-Latin]
- Diphenane [INN-French]
- Difenano [INN-Spanish]
- 101-71-3
- p-Benzylphenyl carbamate
- Palafuge
- Oxybulan
- Butolen
- Butolan
- Parabencil
- Carphenol
- Carbaurine
- Diphenane
- Diphenan
Diphenan Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Diphenan? |
|---|
| C14H13NO2 |
| How many atoms and what are they in the Diphenan structure? |
| 30 atom(s) - 13 Hydrogen atom(s), 14 Carbon atom(s), 1 Nitrogen atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what are they in the Diphenan structure? |
| 31 bond(s) - 18 non-H bond(s), 13 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), and 1 (thio-) carbamate(s) (aromatic) |
| What’s the molecular weight of Diphenan? |
| 227.25852 g/mol |
| What’s the SMILES string of Diphenan? |
| NC(=O)Oc2ccc(Cc1ccccc1)cc2 |
| What’s the InChI of Diphenan? |
| InChI=1S/C14H13NO2/c15-14(16)17-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,16) |
| What’s the InChIKey of Diphenan? |
| ZBJBRUSGEJORQL-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).