4,4'-Diaminooctafluorobiphenyl - ≥97%(GC) , CAS No.1038-66-0

CAS: 1038-66-0 Cat. No.: D155090 Molecular Weight: 328.17 EC Number: 213-861-4

GRADE & PURITY ≥97%(GC)

Synonyms

D1632 | FWOLORXQTIGHFX-UHFFFAOYSA-N | Red Toner EBA | SY050353 | 4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluoroaniline | AI3-52506 | 4,4'-Diaminooctafluorodiphenyl | NSC88339 | NSC-88339 | UNII-D35FM8T64X | 2,2 inverted exclamation mark ,3,3 in

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

D1632 | FWOLORXQTIGHFX-UHFFFAOYSA-N | Red Toner EBA | SY050353 | 4-(4-amino-2, 3, 5, 6-tetrafluorophenyl)-2, 3, 5, 6-tetrafluoroaniline | AI3-52506 | 4, 4'-Diaminooctafluorodiphenyl | NSC88339 | NSC-88339 | UNII-D35FM8T64X | 2, 2 inverted exclamation mark , 3, 3 in

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488184554
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184554
• Canonical Smiles: C1(=C(C(=C(C(=C1F)F)N)F)F)C2=C(C(=C(C(=C2F)F)N)F)F
• IUPAC Name: 4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluoroaniline
• InChIKey: FWOLORXQTIGHFX-UHFFFAOYSA-N
• INCHI: 1S/C12H4F8N2/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16/h21-22H2
• Isomeric SMILES: C1(=C(C(=C(C(=C1F)F)N)F)F)C2=C(C(=C(C(=C2F)F)N)F)F
• Molecular Weight: 328.17
• Reaxy-Rn: 2227399
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2227399&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzidines
• Alternative Parents: Aniline and substituted anilines Fluorobenzenes Aryl fluorides Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzidine - Aniline or substituted anilines - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzidines. These are organic compounds containing the benzidine skeleton, made up of a biphenyl ring system substituted at the 4- and 4'-positions with a unsubstituted amine 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 175°C-182°C
• Molecular Weight: 328.160 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 1
• Exact Mass: 328.025 Da
• Monoisotopic Mass: 328.025 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 333.000
• 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

References

1. Wei Wang, Jinwen Zhang, Guotao Xiao, Xu Liu, Han Qu, Shuangxi Zhou.  (2022)  Preparation of magnetic porous graphene oxide by intercalating rigid molecule and subsequent magnetization for enhancing pharmaceuticals removal from water.  Materials Today Communications,      [PMID:] [10.1016/j.mtcomm.2022.105119]

2. Wang Yiying, Pang Yuehong, Yang Yan, Shen Xiaofang.  (2022)  Facile synthesis of recyclable magnetic covalent organic frameworks for adsorption of bisphenol A from aqueous solution.  JOURNAL OF POROUS MATERIALS,  29  (5): (1411-1421).  [PMID:] [10.1007/s10934-022-01266-6]