3-Chloro-3-(4-fluorophenyl)prop-2-enenitrile - ≥95% , CAS No.126417-76-3

CAS: 126417-76-3 Cat. No.: C1055478 Peso molecular: 181.6 Número EC: 670-862-6 PubChem CID: 736608

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C(=CC#N)Cl)F
• IUPAC Name: (Z)-3-chloro-3-(4-fluorophenyl)prop-2-enenitrile
• InChIKey: QYJZLGBSSYBYSY-UITAMQMPSA-N
• INCHI: 1S/C9H5ClFN/c10-9(5-6-12)7-1-3-8(11)4-2-7/h1-5H/b9-5-
• Isómeros SMILES: C1=CC(=CC=C1/C(=C/C#N)/Cl)F
• PubChem CID: 736608
• Peso molecular: 181.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Fluorobenzenes Aryl fluorides Vinyl chlorides Nitriles Chloroalkenes Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Chloroalkene - Carbonitrile - Nitrile - Haloalkene - Vinyl chloride - Vinyl halide - Organohalogen compound - Organopnictogen compound - Organochloride - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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

• Punto de fusión (°C): 90-93°
• Peso molecular: 181.590 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 181.009 Da
• Monoisotopic Mass: 181.009 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 220.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1