1-(4-(Bromometil)fenil)-1H-pirazol - ≥95% , CAS No.368869-85-6

CAS: 368869-85-6 Cat. No.: P700901 Peso molecular: 237.10 PubChem CID: 2776479

GRADE & PURITY ≥95%

Storage

Conservar a 2-8°C

Shipped In

Hielo húmedo

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C

Enviado en

Hielo húmedo

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CN(N=C1)C2=CC=C(C=C2)CBr
• IUPAC Name: 1-[4-(bromomethyl)phenyl]pyrazole
• InChIKey: PHNRBSHOFSWNII-UHFFFAOYSA-N
• INCHI: 1S/C10H9BrN2/c11-8-9-2-4-10(5-3-9)13-7-1-6-12-13/h1-7H,8H2
• Isómeros SMILES: C1=CN(N=C1)C2=CC=C(C=C2)CBr
• PubChem CID: 2776479
• Peso molecular: 237.10

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzyl bromides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzyl bromide - Benzyl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Alkyl bromide - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive.
• Punto de fusión (°C): 77-83°C
• Peso molecular: 237.100 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 235.995 Da
• Monoisotopic Mass: 235.995 Da
• Topological Polar Surface Area: 17.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 155.000
• 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