3-{[4-chloro-3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]methyl}benzoic acid , CAS No.1001510-04-8

CAS: 1001510-04-8 Cat. No.: C1000639 Peso molecular: 336.67 PubChem CID: 7026275

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)C(=O)O)CN2C(=C(C(=N2)C(F)F)Cl)C(F)F
• IUPAC Name: 3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid
• InChIKey: MANOHLGPDCCJJV-UHFFFAOYSA-N
• INCHI: 1S/C13H9ClF4N2O2/c14-8-9(11(15)16)19-20(10(8)12(17)18)5-6-2-1-3-7(4-6)13(21)22/h1-4,11-12H,5H2,(H,21,22)
• Isómeros SMILES: C1=CC(=CC(=C1)C(=O)O)CN2C(=C(C(=N2)C(F)F)Cl)C(F)F
• PubChem CID: 7026275
• Peso molecular: 336.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Aryl chlorides Pyrazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Pyrazole - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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

Propiedades químicas y físicas

• Peso molecular: 336.670 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 336.029 Da
• Monoisotopic Mass: 336.029 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 402.000
• 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