4-(4-Chloro-1H-pyrazol-1-YL)benzaldehyde - ≥98% , CAS No.1179758-89-4

CAS: 1179758-89-4 Cat. No.: C1034635 Molecular Weight: 206.62 EC Number: 881-004-7 PubChem CID: 61034878

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C=O)N2C=C(C=N2)Cl
• IUPAC Name: 4-(4-chloropyrazol-1-yl)benzaldehyde
• InChIKey: QDBNQACVIQTGIN-UHFFFAOYSA-N
• INCHI: 1S/C10H7ClN2O/c11-9-5-12-13(6-9)10-3-1-8(7-14)2-4-10/h1-7H
• Isomeric SMILES: C1=CC(=CC=C1C=O)N2C=C(C=N2)Cl
• PubChem CID: 61034878
• Molecular Weight: 206.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzoyl derivatives Benzaldehydes Heteroaromatic compounds Vinyl chlorides Hydrazones Chloroalkenes Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzoyl - Benzaldehyde - Aryl-aldehyde - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Hydrazone - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Aldehyde - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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: 206.630 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 206.025 Da
• Monoisotopic Mass: 206.025 Da
• Topological Polar Surface Area: 34.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 204.000
• 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