Home Formula 2-Methoxyphenyl isothiocyanate

Formula of 2-Methoxyphenyl isothiocyanate (C8H7NOS)

Identification of 2-Methoxyphenyl isothiocyanate Chemical Compound

2D chemical structure image of 2-Methoxyphenyl isothiocyanate
Chemical Formula C8H7NOS
Molecular Weight 165.21228 g/mol
IUPAC Name 1-isothiocyanato-2-methoxybenzene
SMILES String COc1ccccc1N=C=S
InChI InChI=1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3
InChIKey QKAOOWJWWKWWOZ-UHFFFAOYSA-N

Chemical Formula Description

The 2-Methoxyphenyl isothiocyanate molecule contains a total of 18 atom(s). There are 7 Hydrogen atom(s), 8 Carbon atom(s), 1 Nitrogen atom(s), 1 Oxygen atom(s) and 1 Sulfur atom(s). A chemical formula of 2-Methoxyphenyl isothiocyanate can therefore be written as:

C8H7NOS

The chemical formula of 2-Methoxyphenyl isothiocyanate 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.

3D chemical structure image of 2-Methoxyphenyl isothiocyanate
Ball-and-stick model of 2-Methoxyphenyl isothiocyanate




More Properties of 2-Methoxyphenyl isothiocyanate

For physicochemical, thermodynamic, transport, spectra, and other property data & information, the followings are available from “Mol-Instincts”, a chemical database based on quantum mechanics:







Additional Information for Identifying 2-Methoxyphenyl isothiocyanate Molecule


  • InChI (IUPAC International Chemical Identifier) information of 2-Methoxyphenyl isothiocyanate

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 2-Methoxyphenyl isothiocyanate is:

    InChI=1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3

    It can provide a standard way to encode the molecular information of 2-Methoxyphenyl 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 2-Methoxyphenyl isothiocyanate is:

    InChIKey=QKAOOWJWWKWWOZ-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for 2-Methoxyphenyl isothiocyanate, but it needs to be linked to the full InChI to get back to the original structure of the 2-Methoxyphenyl isothiocyanate since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 2-Methoxyphenyl isothiocyanate

    The 2-Methoxyphenyl isothiocyanate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 2-Methoxyphenyl isothiocyanate including the registry numbers is given below, if available:

    • T5786374
    • BBV-104600
    • F1915-0002
    • J-802093
    • I09-2722
    • Z-0146
    • I0512
    • MFCD00011675
    • Benzene,1-isothiocyanato-2-methoxy-
    • ANW-13814
    • 2-Methoxyphenyl isothiocyanate, 98%
    • 1-Isothiocyanato-2-methoxybenzene #
    • 2-isothiocyanato-1-methoxy-benzene
    • HMS1785K11
    • orthomethoxyphenyl isothiocyanate
    • 2-methoxybenzenisothiocyanate
    • Isothiocyanic Acid 2-Methoxyphenyl Ester
    • 1-isothiocyanato-2-methoxy-benzene
    • 2-METHOXYPHENylisoTHIOCYANATE
    • o-Methoxyphenyl isothiocyanate
    • Benzene, 1-isothiocyanato-2-methoxy-
    • 3288-04-8
    • 2-Methoxyphenyl isothiocyanate
    • ZERO/008131

Additional Outstanding Products

2-Methoxyphenyl isothiocyanate Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of 2-Methoxyphenyl isothiocyanate?
C8H7NOS
How many atoms and what are they in the 2-Methoxyphenyl isothiocyanate structure?
18 atom(s) - 7 Hydrogen atom(s), 8 Carbon atom(s), 1 Nitrogen atom(s), 1 Oxygen atom(s) and 1 Sulfur atom(s)
How many chemical bonds and what are they in the 2-Methoxyphenyl isothiocyanate structure?
18 bond(s) - 11 non-H bond(s), 8 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 isothiocyanate(s) (aromatic) and 1 ether(s) (aromatic)
What’s the molecular weight of 2-Methoxyphenyl isothiocyanate?
165.21228 g/mol
What’s the SMILES string of 2-Methoxyphenyl isothiocyanate?
COc1ccccc1N=C=S
What’s the InChI of 2-Methoxyphenyl isothiocyanate?
InChI=1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3
What’s the InChIKey of 2-Methoxyphenyl isothiocyanate?
QKAOOWJWWKWWOZ-UHFFFAOYSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
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