5-Nitrobenzothiazole-2-thiol - ≥97% , CAS No.58759-63-0

CAS: 58759-63-0 Cat. No.: N194087 Formula: C₇H₄N₂O₂S₂ Peso molecolare: 212.25 Numero EC: 103-610-6

GRADE & PURITY ≥97%

Synonyms

5-nitrobenzothiazole-2-thiol|58759-63-0|5-Nitrobenzothiazol-2-thiol|5-nitro-3H-1,3-benzothiazole-2-thione|5-NITRO-2-BENZOTHIAZOLETHIOL|5-Nitro-2(3H)-benzothiazolethione|MFCD00063382|2(3H)-Benzothiazolethione, 5-nitro-|5-nitrobenzo[d]thiazole-2-thiol|2(3H)

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

5-nitrobenzothiazole-2-thiol | 58759-63-0 | 5-Nitrobenzothiazol-2-thiol | 5-nitro-3H-1,3-benzothiazole-2-thione | 5-NITRO-2-BENZOTHIAZOLETHIOL | 5-Nitro-2(3H)-benzothiazolethione | MFCD00063382 | 2(3H)-Benzothiazolethione, 5-nitro- | 5-nitrobenzo[d]thiazole-2-thiol | 2(3H)

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

Sorrisi canonici

C1=CC2=C(C=C1[N+](=O)[O-])NC(=S)S2

IUPAC Name

5-nitro-3H-1,3-benzothiazole-2-thione

InChIKey

NFZDOFMXGCPMCX-UHFFFAOYSA-N

INCHI

1S/C7H4N2O2S2/c10-9(11)4-1-2-6-5(3-4)8-7(12)13-6/h1-3H,(H,8,12)

Isomeri SMILES

C1=CC2=C(C=C1[N+](=O)[O-])NC(=S)S2

Peso molecolare

212.25

Reaxy-Rn

172739

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=172739&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Nitroaromatic compounds Benzenoids Thiazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organosulfur compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Nitroaromatic compound - Benzenoid - Azole - Thiazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organic salt - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 212.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 211.971 Da
• Monoisotopic Mass: 211.971 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 253.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 58759-63-0, the molecular formula is C7H4N2O2S2, and the molecular weight is 212.25 g/mol. InChIKey NFZDOFMXGCPMCX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.