6-Fluoro-1-methyl-1H-indazole-4-carboxylic acid - ≥98% , CAS No.697739-07-4

CAS: 697739-07-4 Cat. No.: F1305028 Molecular Weight: 194.16 PubChem CID: 69160127

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: CN1C2=CC(=CC(=C2C=N1)C(=O)O)F
• IUPAC Name: 6-fluoro-1-methylindazole-4-carboxylic acid
• InChIKey: OKPNNCCYWIRQFX-UHFFFAOYSA-N
• INCHI: 1S/C9H7FN2O2/c1-12-8-3-5(10)2-6(9(13)14)7(8)4-11-12/h2-4H,1H3,(H,13,14)
• Isomeric SMILES: CN1C2=CC(=CC(=C2C=N1)C(=O)O)F
• PubChem CID: 69160127
• Molecular Weight: 194.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 3-halobenzoic acids Indazoles Aryl fluorides Pyrazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Halobenzoic acid - 3-halobenzoic acid - 3-halobenzoic acid or derivatives - Benzopyrazole - Indazole - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Pyrazole - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene 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: 194.160 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 194.049 Da
• Monoisotopic Mass: 194.049 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 249.000
• 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