4-(2-Nitrophényl)thiazole-2-carboxylate d'éthyle - ≥97% , CAS No.172848-60-1

CAS: 172848-60-1 Cat. No.: E710455 Formule: C₁₂H₁₀N₂O₄S Poids moléculaire: 278.29 PubChem CID: 9993685

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Pureté

≥97%

Propriétés du produit

• ALogP: 3

Noms et identifiants

• Sourires canoniques: CCOC(=O)C1=NC(=CS1)C2=CC=CC=C2[N+](=O)[O-]
• IUPAC Name: ethyl 4-(2-nitrophenyl)-1,3-thiazole-2-carboxylate
• InChIKey: BFBMDVYVDBQXJL-UHFFFAOYSA-N
• INCHI: 1S/C12H10N2O4S/c1-2-18-12(15)11-13-9(7-19-11)8-5-3-4-6-10(8)14(16)17/h3-7H,2H2,1H3
• Isomères SMILES: CCOC(=O)C1=NC(=CS1)C2=CC=CC=C2[N+](=O)[O-]
• PubChem CID: 9993685
• Poids moléculaire: 278.29

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: Thiazolecarboxylic acids and derivatives Nitroaromatic compounds 2,4-disubstituted thiazoles Heteroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Thiazolecarboxylic acid or derivatives - 2,4-disubstituted 1,3-thiazole - Azole - Heteroaromatic compound - Thiazole - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Azacycle - Organic oxoazanium - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Organic salt - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 278.290 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 278.036 Da
• Monoisotopic Mass: 278.036 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 347.000
• 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

Foire aux questions

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.

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

The CAS Number is 172848-60-1, the molecular formula is C12H10N2O4S, and the molecular weight is 278.29 g/mol. InChIKey BFBMDVYVDBQXJL-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.