6-Nitro-4-(trifluoromethyl)-1H-indazole - ≥98% , CAS No.1169788-32-2

CAS: 1169788-32-2 Cat. No.: N1249982 Molecular Weight: 231.13 EC Number: 971-171-5

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C=C2C(=C1C(F)(F)F)C=NN2)[N+](=O)[O-]
• IUPAC Name: 6-nitro-4-(trifluoromethyl)-1H-indazole
• InChIKey: OQSAMGQYHIMFPN-UHFFFAOYSA-N
• INCHI: 1S/C8H4F3N3O2/c9-8(10,11)6-1-4(14(15)16)2-7-5(6)3-12-13-7/h1-3H,(H,12,13)
• Molecular Weight: 231.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrazoles
      • Subclass Indazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazoles
• Alternative Parents: Nitroaromatic compounds Benzenoids Pyrazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Nitroaromatic compound - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Alkyl halide - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organic zwitterion - Organohalogen compound - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
• 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

Chemical and Physical Properties

• Molecular Weight: 231.130 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 231.026 Da
• Monoisotopic Mass: 231.026 Da
• Topological Polar Surface Area: 74.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 291.000
• 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