3-(4-(Iodomethyl)phenyl)-3-(trifluoromethyl)-3H-diazirine - ≥95% , CAS No.95758-92-2

CAS: 95758-92-2 Cat. No.: I1007837 Peso molecular: 326.06 PubChem CID: 11809538

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=C1CI)C2(N=N2)C(F)(F)F
• IUPAC Name: 3-[4-(iodomethyl)phenyl]-3-(trifluoromethyl)diazirine
• InChIKey: NXZFAVYPSDBXKJ-UHFFFAOYSA-N
• INCHI: 1S/C9H6F3IN2/c10-9(11,12)8(14-15-8)7-3-1-6(5-13)2-4-7/h1-4H,5H2
• Isómeros SMILES: C1=CC(=CC=C1CI)C2(N=N2)C(F)(F)F
• PubChem CID: 11809538
• Peso molecular: 326.06

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl halides
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Diazirines Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organofluorides Hydrocarbon derivatives Alkyl iodides Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyl halide - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Diazirine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organoiodide - Organofluoride - Organohalogen compound - Alkyl iodide - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyl halides. These are organic compounds containing a benzene skeleton substituted with a halomethyl 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: 326.060 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 325.953 Da
• Monoisotopic Mass: 325.953 Da
• Topological Polar Surface Area: 24.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 263.000
• 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