(Difluorometil)benceno - ≥98% , CAS No.455-31-2

CAS: 455-31-2 Cat. No.: D404169 Peso molecular: 128.12 Número EC: 691-718-9 PubChem CID: 640452

GRADE & PURITY ≥98%

Synonyms

α,α-Difluorotolueno

Storage

Room temperature

Specifications

Sinónimos

α, α-Difluorotolueno

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504759686
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759686
• Sonrisas canónicas: C1=CC=C(C=C1)C(F)F
• IUPAC Name: difluoromethylbenzene
• InChIKey: JDZLOJYSBBLXQD-UHFFFAOYSA-N
• INCHI: 1S/C7H6F2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H
• Isómeros SMILES: C1=CC=C(C=C1)C(F)F
• PubChem CID: 640452
• Número ONU: 2920
• Grupo de embalaje: II
• Peso molecular: 128.12
• Reaxy-Rn: 2040797

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Organofluorides Hydrofluorocarbons Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Hydrofluorocarbon - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Índice de refracción: 1.46
• Punto de inflamación (°C): 35 °C
• Punto de ebullición (°C): 135 °C
• Peso molecular: 128.120 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 128.044 Da
• Monoisotopic Mass: 128.044 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 75.000
• 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