4-Nitro-2-sulfanylphenol

Inquiry

Molecular Formula:

C6H5NO3S

Molecular Weight:

171.17

CAS Number:

80882-33-3

Catalog Number:

80882-33-3

Product Information

Molecular Formula:

C6H5NO3S

Molecular Weight:

171.17

Description

Applications: 4-Nitro-2-sulfanylphenol is an intermediate in the preparation benzoheterocycles insecticides and acaricides benzodioxanes and benzoxathianes; as well as an intermediate in the preparation of imidazolone androgen receptor antagonists useful to treat androgen receptor-related diseases.

Synonyms

2-Mercapto-4-nitrophenol||||4-Nitro-2-mercaptophenol

IUPAC Name

4-nitro-2-sulfanylphenol

Canonical SMILES

C1=CC(=C(C=C1[N+](=O)[O-])S)O

InChI

InChI=1S/C6H5NO3S/c8-5-2-1-4(7(9)10)3-6(5)11/h1-3,8,11H

InChI Key

DWPJITHBBYXNHW-UHFFFAOYSA-N

Boiling Point

322.0±37.0 °C(Predicted)

Density

1.524±0.06 g/cm3(Predicted)

Computed Properties

XLogP3

2.2

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

170.99901420 g/mol

Monoisotopic Mass

170.99901420 g/mol

Topological Polar Surface Area

67Å²

Heavy Atom Count

Formal Charge

Complexity

158

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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4-Nitro-2-sulfanylphenol

Product Information

Computed Properties

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