4,5-Dichlorophthalonitrile - ≥98%(GC) , CAS No.139152-08-2

CAS: 139152-08-2 Cat. No.: D154532 Peso molecular: 197.02 Número EC: 627-828-0

GRADE & PURITY ≥98%(GC)

Synonyms

MFCD00191408 | D2189 | SY050895 | 4,5-DICHLORO-2-CYANOPHENYL CYANIDE | 4,5-Dichlorophthalonitrile, 99% | PS-3356 | FT-0687054 | AKOS003647814 | 4,5-dichlorobenzene-1,2-dicarbonitrile | SCHEMBL522162 | A856842 | J-007244 | 1,2-Dichloro-4,5-dicyanobenzene |

Storage

Room temperature

Shipped In

Normal

Descripción general

4,5-Dichlorophthalonitrile (4,5-dichloro-1,2-dicyanobenzene) is a phthalonitrile derivative. It has been synthesized from 4,5-dichloro-1,2-benzenedicarboxamide and characterized by 1H ,13C-NMR and IR.4,5-dichlorophthalonitrile undergoes base catalyzed nucleophilic aromatic substitution reaction with O-, S- nucleophiles and acidic -CH containing compounds to form corresponding phthalonitrile derivatives, which are the precursors in the synthesis of phthalocyanines.

Specifications

Sinónimos

MFCD00191408 | D2189 | SY050895 | 4, 5-DICHLORO-2-CYANOPHENYL CYANIDE | 4, 5-Dichlorophthalonitrile, 99% | PS-3356 | FT-0687054 | AKOS003647814 | 4, 5-dichlorobenzene-1, 2-dicarbonitrile | SCHEMBL522162 | A856842 | J-007244 | 1, 2-Dichloro-4, 5-dicyanobenzene |

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488191637
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191637
• Sonrisas canónicas: C1=C(C(=CC(=C1Cl)Cl)C#N)C#N
• IUPAC Name: 4,5-dichlorobenzene-1,2-dicarbonitrile
• InChIKey: SRIJSZQFAMLVQV-UHFFFAOYSA-N
• INCHI: 1S/C8H2Cl2N2/c9-7-1-5(3-11)6(4-12)2-8(7)10/h1-2H
• Isómeros SMILES: C1=C(C(=CC(=C1Cl)Cl)C#N)C#N
• WGK Alemania: 3
• Peso molecular: 197.02
• Reaxy-Rn: 3263101
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3263101&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Benzonitriles Aryl chlorides Nitriles Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,2-dichlorobenzene - Benzonitrile - Aryl halide - Aryl chloride - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

• Solubilidad: Solubility in hot Methano,almost transparency
• Punto de fusión (°C): 180-185°C
• Peso molecular: 197.020 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 195.96 Da
• Monoisotopic Mass: 195.96 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 231.000
• 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

Referencias

1. Hai Yao, Kaikai Xu, Jiahong Zhou, Lin Zhou, Shaohua Wei.  (2019)  A Tumor Microenvironment Destroyer for Efficient Cancer Suppression.  ACS Biomaterials Science & Engineering,      [PMID:33463237] [10.1021/acsbiomaterials.9b01544]

2. Lin Zhou, Enyi Chen, Weiwei Jin, Yue Wang, Jiahong Zhou, Shaohua Wei.  (2016)  Monomer zinc phthalocyanine/upconversion nanoparticle coated with hyaluronic acid crosslinked gel as NIR light-activated drug for in vitro photodynamic therapy.  DALTON TRANSACTIONS,  45  (38): (15170-15179).  [PMID:27711660] [10.1039/C6DT01929C]