6-Chlorocinnolin-4-ol - ≥98% , CAS No.876-89-1

CAS: 876-89-1 Cat. No.: C1043598 Formula: C₈H₅ClN₂O Molecular Weight: 180.59 EC Number: 961-827-9 PubChem CID: 601878

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

Canonical Smiles

C1=CC2=C(C=C1Cl)C(=O)C=NN2

IUPAC Name

6-chloro-1H-cinnolin-4-one

InChIKey

PVTBXYKGJHADSZ-UHFFFAOYSA-N

INCHI

1S/C8H5ClN2O/c9-5-1-2-7-6(3-5)8(12)4-10-11-7/h1-4H,(H,11,12)

Isomeric SMILES

C1=CC2=C(C=C1Cl)C(=O)C=NN2

PubChem CID

601878

Molecular Weight

180.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnolines
• Alternative Parents: Pyridazines and derivatives Benzenoids Aryl chlorides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinnoline - Aryl chloride - Aryl halide - Pyridazine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnolines. These are organic aromatic compounds containing a benzene fused to a pyridazine ring.
• 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: 180.590 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 180.009 Da
• Monoisotopic Mass: 180.009 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 229.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% 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 876-89-1, the molecular formula is C8H5ClN2O, and the molecular weight is 180.59 g/mol. InChIKey PVTBXYKGJHADSZ-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.