2-Bromo-1-(5-Methyl-1-Phenyl-1H-Pyrazol-4-Yl)-Ethanone - ≥95% , CAS No.137577-00-5

CAS: 137577-00-5 Cat. No.: B301145 Peso molecular: 279.14

GRADE & PURITY ≥95%

Synonyms

2-Bromo-1-(5-Methyl-1-Phenyl-1H-Pyrazol-4-Yl)Ethan-1-One | W-205506 | 4-(bromoacetyl)-5-methyl-1-phenyl-1h-pyrazole | AKOS000160959 | BB 0259712 | DTXSID60380077 | SCHEMBL1778201 | EN300-205532 | 2-bromo-1-(5-methyl-1-phenylpyrazol-4-yl)ethanone | Ethanon

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-Bromo-1-(5-Methyl-1-Phenyl-1H-Pyrazol-4-Yl)Ethan-1-One | W-205506 | 4-(bromoacetyl)-5-methyl-1-phenyl-1h-pyrazole | AKOS000160959 | BB 0259712 | DTXSID60380077 | SCHEMBL1778201 | EN300-205532 | 2-bromo-1-(5-methyl-1-phenylpyrazol-4-yl)ethanone | Ethanon

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=NN1C2=CC=CC=C2)C(=O)CBr
• IUPAC Name: 2-bromo-1-(5-methyl-1-phenylpyrazol-4-yl)ethanone
• InChIKey: VYGXRQSIPNGJNK-UHFFFAOYSA-N
• INCHI: 1S/C12H11BrN2O/c1-9-11(12(16)7-13)8-14-15(9)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
• Isómeros SMILES: CC1=C(C=NN1C2=CC=CC=C2)C(=O)CBr
• Peso molecular: 279.14
• Reaxy-Rn: 787539
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=787539&ln=

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: Aryl alkyl ketones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Alpha-haloketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Aryl ketone - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - Heteroaromatic compound - Vinylogous amide - Ketone - Azacycle - Alkyl bromide - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen 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

• Peso molecular: 279.130 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 278.005 Da
• Monoisotopic Mass: 278.005 Da
• Topological Polar Surface Area: 34.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 253.000
• 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