3-Chloro-6-nitro-1H-indazole - ≥97% , CAS No.50593-68-5

CAS: 50593-68-5 Cat. No.: C589298 Molecular Weight: 197.58 EC Number: 256-631-9 PubChem CID: 96652

GRADE & PURITY ≥97%

Synonyms

WLN: T56 BMNJ DG HNW | NSC 84179 | SY020996 | AKOS005072678 | EINECS 256-631-9 | EN300-7366619 | MFCD00010741 | 3-Chloro-6-nitroindazole | BRN 0013651 | 3-CHLORO-6-NITRO (1H)INDAZOLE | 3-Chloro-6-Nitro(1H)Indazole | DTXSID40198632 | FA-0802 | 3-Chloro-6-n

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

WLN: T56 BMNJ DG HNW | NSC 84179 | SY020996 | AKOS005072678 | EINECS 256-631-9 | EN300-7366619 | MFCD00010741 | 3-Chloro-6-nitroindazole | BRN 0013651 | 3-CHLORO-6-NITRO (1H)INDAZOLE | 3-Chloro-6-Nitro(1H)Indazole | DTXSID40198632 | FA-0802 | 3-Chloro-6-n

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504756330
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756330
• Canonical Smiles: C1=CC2=C(NN=C2C=C1[N+](=O)[O-])Cl
• IUPAC Name: 3-chloro-6-nitro-2H-indazole
• InChIKey: IBTQINLHMGQUJU-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClN3O2/c8-7-5-2-1-4(11(12)13)3-6(5)9-10-7/h1-3H,(H,9,10)
• Isomeric SMILES: C1=CC2=C(NN=C2C=C1[N+](=O)[O-])Cl
• Alternate CAS: 50593-68-5
• PubChem CID: 96652
• NSC Number: 84179
• Molecular Weight: 197.58

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 Aryl chlorides Pyrazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Nitroaromatic compound - Aryl chloride - Aryl halide - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Organic oxygen compound - Organochloride - Organonitrogen compound - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic zwitterion - Hydrocarbon derivative - 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 203-205°
• Molecular Weight: 197.580 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 196.999 Da
• Monoisotopic Mass: 196.999 Da
• Topological Polar Surface Area: 74.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 220.000
• 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