Molecular Weight of P-Tolyl isothiocyanate (C8H7NS)
Identification of P-Tolyl isothiocyanate Chemical Compound
| Chemical Formula | C8H7NS |
|---|---|
| Molecular Weight | 149.21288 g/mol |
| IUPAC Name | 1-isothiocyanato-4-methylbenzene |
| SMILES String | Cc1ccc(N=C=S)cc1 |
| InChI | InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3 |
| InChIKey | ABQKHKWXTUVKGF-UHFFFAOYSA-N |
Molecular Weight Description
The p-Tolyl isothiocyanate molecule consists of 7 Hydrogen atom(s), 8 Carbon atom(s), 1 Nitrogen atom(s), and 1 Sulfur atom(s) - a total of 17 atom(s). The molecular weight of p-Tolyl isothiocyanate is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 149.21288 · \frac{g}{mol} $$
The exact term of the above molecular weight is “molar mass”, which is based on the atomic mass of each element. Molecular weight is actually an older term of “relative molar mass” or “molecular mass”, which is a dimensionless quantity equal to the molar mass divided by the molar mass constant defined by 1 g/mol.
Molecular masses are calculated from the standard atomic weights of each nuclide, while molar masses are calculated from the atomic mass of each element. The atomic mass takes into account the isotopic distribution of the element in a given sample.
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- 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 P-Tolyl isothiocyanate Molecule
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Structure Data File (SDF/MOL File) of p-Tolyl isothiocyanate
The structure data file (SDF/MOL File) of p-Tolyl isothiocyanate is available for download in the SDF page of p-Tolyl isothiocyanate, which provides the information on atoms, bonds, connectivity and coordinates of p-Tolyl isothiocyanate. The p-Tolyl isothiocyanate structure data file can be imported to most of the chemistry-related software, providing three-dimensional visualization and further analysis.
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Chemical structure of p-Tolyl isothiocyanate
The molecular structure image of p-Tolyl isothiocyanate is available in chemical structure page of p-Tolyl isothiocyanate, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in p-Tolyl isothiocyanate and the chemical bonds that hold the atoms together.
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Chemical formula of p-Tolyl isothiocyanate
The molecular formula of p-Tolyl isothiocyanate is given in chemical formula page of p-Tolyl isothiocyanate, 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 p-Tolyl isothiocyanate
In addition to the molecular weight information, the structural information of p-Tolyl isothiocyanate in a textual expression is available via InChi. The full standard InChI of p-Tolyl isothiocyanate is given below:
InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
It can provide a way to encode the molecular information of p-Tolyl isothiocyanate 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 p-Tolyl isothiocyanate is:
InChIKey=ABQKHKWXTUVKGF-UHFFFAOYSA-N
It may allow easier web searches for p-Tolyl isothiocyanate. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the p-Tolyl isothiocyanate as the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of p-Tolyl isothiocyanate
There may be different names of the p-Tolyl isothiocyanate compound depending on the various situations of industrial applications, which are given below including the registry numbers if available:
- C-34019
- BBV-104603
- J-802283
- J-802145
- I09-2492
- A833681
- I0393
- RTR-021401
- MFCD00004813
- ANW-34126
- 4-methyl-1-isothiocyanatobenzene
- p-Tolyl isothiocyanate, 97%
- p-Methylphenyl isothiocyanate
- 4methylphenyl isothiocyanate
- 4-methylbenzenisothiocyanate
- Isothiocyanic Acid p-Tolyl Ester
- Benzene, 1-isothiocyanato-4-methyl-
- ISOTHIOCYANIC ACID, 4-TOLYL ESTER
- 1-isothiocyanato-4-methyl-benzene
- Isothiocyanic acid, p-tolyl ester
- 4-Tolyl isothiocyanate
- 4-Tolylisothiocyanate
- 4-methylphenylisothiocyanate
- p-tolylisothiocyanate
- 622-59-3
- 4-Methylphenyl isothiocyanate
- p-Tolyl isothiocyanate
P-Tolyl isothiocyanate Identification Summary Frequently Asked Questions (FAQs)
| What’s the formula of p-Tolyl isothiocyanate? |
|---|
| C8H7NS |
| How many atoms and what are the elements in the p-Tolyl isothiocyanate molecule? |
| 17 atom(s) - 7 Hydrogen atom(s), 8 Carbon atom(s), 1 Nitrogen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what types of bonds are in the p-Tolyl isothiocyanate structure? |
| 17 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 isothiocyanate(s) (aromatic) |
| What’s the molar mass of p-Tolyl isothiocyanate? |
| 149.21288 g/mol |
| What’s the SMILES format of p-Tolyl isothiocyanate? |
| Cc1ccc(N=C=S)cc1 |
| What’s the InChI format of p-Tolyl isothiocyanate? |
| InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3 |
| What’s the InChIKey string of p-Tolyl isothiocyanate? |
| ABQKHKWXTUVKGF-UHFFFAOYSA-N |
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The contents of this page can freely be shared if cited as follows:
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).