2,6-Difluoro-4-formylbenzonitrile - ≥98% , CAS No.433939-88-9

CAS: 433939-88-9 Cat. No.: D184534 Peso molecular: 167.1

GRADE & PURITY ≥98%

Synonyms

TUOLCSUKMUVDOE-UHFFFAOYSA-N | GS-4119 | AKOS005063838 | AM61974 | MFCD09263470 | Benzonitrile, 2,6-difluoro-4-formyl- | 2,6-Difluoro-4-formylbenzonitrile | 2,6-Difluoro-4-formyl-benzonitrile | Benzonitrile,2,6-difluoro-4-formyl- | SY105037 | SCHEMBL280049

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

TUOLCSUKMUVDOE-UHFFFAOYSA-N | GS-4119 | AKOS005063838 | AM61974 | MFCD09263470 | Benzonitrile, 2, 6-difluoro-4-formyl- | 2, 6-Difluoro-4-formylbenzonitrile | 2, 6-Difluoro-4-formyl-benzonitrile | Benzonitrile, 2, 6-difluoro-4-formyl- | SY105037 | SCHEMBL280049

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488199959
• Sonrisas canónicas: C1=C(C=C(C(=C1F)C#N)F)C=O
• IUPAC Name: 2,6-difluoro-4-formylbenzonitrile
• InChIKey: TUOLCSUKMUVDOE-UHFFFAOYSA-N
• INCHI: 1S/C8H3F2NO/c9-7-1-5(4-12)2-8(10)6(7)3-11/h1-2,4H
• Isómeros SMILES: C1=C(C=C(C(=C1F)C#N)F)C=O
• Peso molecular: 167.1
• Reaxy-Rn: 9902810
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9902810&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzonitriles Benzaldehydes Fluorobenzenes Aryl fluorides Nitriles Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzaldehyde - Benzonitrile - Benzoyl - Fluorobenzene - Halobenzene - Aryl-aldehyde - Aryl halide - Aryl fluoride - Nitrile - Carbonitrile - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aldehyde - Cyanide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: 167.110 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 167.018 Da
• Monoisotopic Mass: 167.018 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 210.000
• 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