2,2-Bis[4-(4-nitrophenoxy)phenyl]hexafluoropropane , CAS No.69563-87-7

CAS: 69563-87-7 Cat. No.: B1055565 Molecular Weight: 578.42 PubChem CID: 2736051

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(C2=CC=C(C=C2)OC3=CC=C(C=C3)[N+](=O)[O-])(C(F)(F)F)C(F)(F)F)OC4=CC=C(C=C4)[N+](=O)[O-]
• IUPAC Name: 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]-4-(4-nitrophenoxy)benzene
• InChIKey: FPVZDEONRNIEEJ-UHFFFAOYSA-N
• INCHI: 1S/C27H16F6N2O6/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)40-23-13-5-19(6-14-23)34(36)37)18-3-11-22(12-4-18)41-24-15-7-20(8-16-24)35(38)39/h1-16H
• Isomeric SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)OC3=CC=C(C=C3)[N+](=O)[O-])(C(F)(F)F)C(F)(F)F)OC4=CC=C(C=C4)[N+](=O)[O-]
• PubChem CID: 2736051
• Molecular Weight: 578.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Diphenylethers Diarylethers Nitrobenzenes Phenoxy compounds Phenol ethers Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Diphenylether - Diaryl ether - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Organic nitro compound - C-nitro compound - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organooxygen compound - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Chemical and Physical Properties

• Molecular Weight: 578.400 g/mol
• XLogP3: 8.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 578.091 Da
• Monoisotopic Mass: 578.091 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 803.000
• 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