4-Bromo-5-(bromomethyl)-1-methyl-2-phenylpyrazol-3-one - ≥95% , CAS No.5767-66-8

CAS: 5767-66-8 Cat. No.: B1051944 Molecular Weight: 346.022 PubChem CID: 639805

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C(=C(C(=O)N1C2=CC=CC=C2)Br)CBr
• IUPAC Name: 4-bromo-5-(bromomethyl)-1-methyl-2-phenylpyrazol-3-one
• InChIKey: LSYYOEDKPVQNSU-UHFFFAOYSA-N
• INCHI: 1S/C11H10Br2N2O/c1-14-9(7-12)10(13)11(16)15(14)8-5-3-2-4-6-8/h2-6H,7H2,1H3
• Isomeric SMILES: CN1C(=C(C(=O)N1C2=CC=CC=C2)Br)CBr
• PubChem CID: 639805
• Molecular Weight: 346.022

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: Pyrazolones Benzene and substituted derivatives Aryl bromides Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Vinylogous amide - Heteroaromatic compound - Lactam - Azacycle - Alkyl halide - Alkyl bromide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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: 346.020 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 345.914 Da
• Monoisotopic Mass: 343.916 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 324.000
• 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