Ethyl 4-Fluoro-2-nitro-5-(1-pyrazolyl)benzoate - ≥97% , CAS No.1256633-41-6

CAS: 1256633-41-6 Cat. No.: E692026 分子式: C₁₂H₁₀FN₃O₄ 分子量: 279.22 PubChem CID: 73553905

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

製品の性質

• ALogP: 2

名前と識別子

• カノニカル・スマイル: CCOC(=O)C1=CC(=C(C=C1[N+](=O)[O-])F)N2C=CC=N2
• IUPAC Name: ethyl 4-fluoro-2-nitro-5-pyrazol-1-ylbenzoate
• InChIKey: QZAVUQIQAFBBIY-UHFFFAOYSA-N
• INCHI: 1S/C12H10FN3O4/c1-2-20-12(17)8-6-11(15-5-3-4-14-15)9(13)7-10(8)16(18)19/h3-7H,2H2,1H3
• 異性体SMILES: CCOC(=O)C1=CC(=C(C=C1[N+](=O)[O-])F)N2C=CC=N2
• PubChem CID: 73553905
• 分子量: 279.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Phenylpyrazoles 4-halobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Aryl fluorides Heteroaromatic compounds Carboxylic acid esters Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Hydrocarbon derivatives Organic salts Organic zwitterions Organofluorides Organonitrogen compounds Organooxygen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzoate - Phenylpyrazole - Benzoate ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Azole - Pyrazole - Heteroaromatic compound - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Organic oxygen compound - Organic zwitterion - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organic salt - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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

化学的性質と物理的性質

• 分子量: 279.220 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 279.066 Da
• Monoisotopic Mass: 279.066 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 376.000
• 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