3-Chloro-1H-indazole-5-carboxaldehyde - ≥97% , CAS No.1086391-03-8

CAS: 1086391-03-8 Cat. No.: C467044 Peso molecular: 180.59 Número EC: 631-239-4 PubChem CID: 45790262

GRADE & PURITY ≥97%

Synonyms

AKOS006281455 | 3-Chloro-1H-indazole-5-carbaldehyde | 1h-indazole-5-carbaldehyde,3-chloro- | 3-Chloro-1H-indazole-5-carboxaldehyde, 95% | 3-chloro-1H-indazol-5-carbaldehyde | W-204672 | AS-30628 | DTXSID90672255 | J-512167 | PQBPTICJDNOFJF-UHFFFAOYSA-N |

Storage

Room temperature

Specifications

Sinónimos

AKOS006281455 | 3-Chloro-1H-indazole-5-carbaldehyde | 1h-indazole-5-carbaldehyde, 3-chloro- | 3-Chloro-1H-indazole-5-carboxaldehyde, 95% | 3-chloro-1H-indazol-5-carbaldehyde | W-204672 | AS-30628 | DTXSID90672255 | J-512167 | PQBPTICJDNOFJF-UHFFFAOYSA-N |

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488201242
• Sonrisas canónicas: C1=CC2=NNC(=C2C=C1C=O)Cl
• IUPAC Name: 3-chloro-2H-indazole-5-carbaldehyde
• InChIKey: PQBPTICJDNOFJF-UHFFFAOYSA-N
• INCHI: 1S/C8H5ClN2O/c9-8-6-3-5(4-12)1-2-7(6)10-11-8/h1-4H,(H,10,11)
• Isómeros SMILES: C1=CC2=NNC(=C2C=C1C=O)Cl
• PubChem CID: 45790262
• Peso molecular: 180.59

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazoles
• Alternative Parents: Aryl-aldehydes Benzenoids Aryl chlorides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Aryl-aldehyde - Aryl chloride - Aryl halide - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aldehyde - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 190-195 °C
• Peso molecular: 180.590 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 180.009 Da
• Monoisotopic Mass: 180.009 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 188.000
• 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