4-Nitrothiophenol - ≥95% , CAS No.1849-36-1

CAS: 1849-36-1 Cat. No.: N298977 Formula: O₂NC₆H₄SH Peso molecolare: 155.17 Numero EC: 217-436-4

GRADE & PURITY ≥95%

Synonyms

Benzenethiol, p-nitro- | 4-Nitrobenzenethiol | 4-Nitro-benzenethiol | CCRIS 2340 | EINECS 217-436-4 | NSC128182 | NSC-128182 | 4-06-00-01687 (Beilstein Handbook Reference) | 4-Nitrothiophenolate | AI3-09024 | FT-0619303 | MFCD00007343 | QL9H28763R | 4-nit

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Panoramica

application：

4-Nitrothiophenol has been used in the synthesis of dual emission fluorescent probe for the differential sensing of of glutathione (GSH) and cysteine/homocysteine (Cys/Hcy). pNTP can also be used to synthesize diaryl thioethers via copper-catalyzed C-S coupling reaction.

Specifications

Sinonimi

Benzenethiol, p-nitro- | 4-Nitrobenzenethiol | 4-Nitro-benzenethiol | CCRIS 2340 | EINECS 217-436-4 | NSC128182 | NSC-128182 | 4-06-00-01687 (Beilstein Handbook Reference) | 4-Nitrothiophenolate | AI3-09024 | FT-0619303 | MFCD00007343 | QL9H28763R | 4-nit

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Argon charged

Spedito in

Wet ice

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Purezza

≥95%

Nomi e identificatori

Pubchem Sid

528760890

Sorrisi canonici

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

IUPAC Name

4-nitrobenzenethiol

InChIKey

AXBVSRMHOPMXBA-UHFFFAOYSA-N

INCHI

1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H

Isomeri SMILES

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

Peso molecolare

155.17

Reaxy-Rn

606924

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606924&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Thiophenols Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Thiols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Thiophenol - C-nitro compound - Organic nitro compound - Organic oxoazanium - Arylthiol - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Obiettivi associati (umani)

TPMT Tchem Thiopurine S-methyltransferase (45 Activities)

Discover Target: TPMT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Obiettivi associati (non umani)

Staphylococcus aureus (210822 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Partly soluble in water and chloroform.
• Sensibilità: Moisture and Air sensitive
• Punto di fusione (°C): 75.0-79.0℃
• Peso molecolare: 155.180 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 155.004 Da
• Monoisotopic Mass: 155.004 Da
• Topological Polar Surface Area: 46.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 126.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1