4-Chlorophthalazin-1(2H)-one - ≥97% , CAS No.2257-69-4

CAS: 2257-69-4 Cat. No.: C588248 Peso molecular: 180.59 Número EC: 681-819-6

GRADE & PURITY ≥97%

Synonyms

AS-30151 | BP-10972 | MFCD00102192 | 4-CHLORO-1,2-DIHYDROPHTHALAZIN-1-ONE | 4-chlorophthalazin-1-one | Q27454516 | 4-chlorophthalazin-1-ol | DTXSID10379411 | 4-chlorophthalazone | AKOS002665692 | SY239062 | AKOS003349258 | BBL100188 | 4,4-cyclohexylideneb

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

AS-30151 | BP-10972 | MFCD00102192 | 4-CHLORO-1, 2-DIHYDROPHTHALAZIN-1-ONE | 4-chlorophthalazin-1-one | Q27454516 | 4-chlorophthalazin-1-ol | DTXSID10379411 | 4-chlorophthalazone | AKOS002665692 | SY239062 | AKOS003349258 | BBL100188 | 4, 4-cyclohexylideneb

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504761900
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761900
• Sonrisas canónicas: C1=CC=C2C(=C1)C(=O)NN=C2Cl
• IUPAC Name: 4-chloro-2H-phthalazin-1-one
• InChIKey: QCKGMJDOJRNSMS-UHFFFAOYSA-N
• INCHI: 1S/C8H5ClN2O/c9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-4H,(H,11,12)
• Isómeros SMILES: C1=CC=C2C(=C1)C(=O)NN=C2Cl
• Peso molecular: 180.59
• Reaxy-Rn: 136147
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=136147&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 Phthalazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: Phthalazinones
• Alternative Parents: Pyridazinones Benzenoids Aryl chlorides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - Pyridazinone - Aryl chloride - Aryl halide - Pyridazine - Benzenoid - Heteroaromatic compound - Lactam - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 270-274°C
• Peso molecular: 180.590 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 180.009 Da
• Monoisotopic Mass: 180.009 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 239.000
• 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