2,2-Bis(3-amino-4-hydroxyphenyl)hexafluoropropane (BAFA) - ≥98% , CAS No.83558-87-6

CAS: 83558-87-6 Cat. No.: B102223 Molecular Weight: 366.26 EC Number: 617-475-0

GRADE & PURITY ≥98%

Synonyms

AC-15022 | F10201 | Phenol, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis[2-amino- | AMY6824 | SY030449 | AS-14397 | 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol | DTXSID70888610 | FT-0609166 | MFCD00039147 | A

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

2,2-Bis(3-amino-4-hydroxyphenyl)hexafluoropropane, also referred to as 4,4′-(1,1,1,3,3,3-hexafluoro-2,2-propanediyl)bis(2-aminophenol), is an aromatic diamine.

Specifications

Synonyms

AC-15022 | F10201 | Phenol, 4, 4'-[2, 2, 2-trifluoro-1-(trifluoromethyl)ethylidene]bis[2-amino- | AMY6824 | SY030449 | AS-14397 | 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1, 1, 1, 3, 3, 3-hexafluoropropan-2-yl]phenol | DTXSID70888610 | FT-0609166 | MFCD00039147 | A

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759599
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759599
• Canonical Smiles: C1=CC(=C(C=C1C(C2=CC(=C(C=C2)O)N)(C(F)(F)F)C(F)(F)F)N)O
• IUPAC Name: 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
• InChIKey: MSTZGVRUOMBULC-UHFFFAOYSA-N
• INCHI: 1S/C15H12F6N2O2/c16-14(17,18)13(15(19,20)21,7-1-3-11(24)9(22)5-7)8-2-4-12(25)10(23)6-8/h1-6,24-25H,22-23H2
• Isomeric SMILES: C1=CC(=C(C=C1C(C2=CC(=C(C=C2)O)N)(C(F)(F)F)C(F)(F)F)N)O
• WGK Germany: 3
• Molecular Weight: 366.26
• Reaxy-Rn: 5831018
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5831018&ln=

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: Bisphenols
• Alternative Parents: o-Aminophenols Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Primary amines Organopnictogen compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bisphenol - Aminophenol - O-aminophenol - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl fluoride - Hydrocarbon derivative - Primary amine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bisphenols. These are methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone).
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water, soluble in dimethylformamide, methanol.
• Sensitivity: Light sensitive
• Melt Point(°C): 245-248°C
• Molecular Weight: 366.260 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 2
• Exact Mass: 366.08 Da
• Monoisotopic Mass: 366.08 Da
• Topological Polar Surface Area: 92.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 428.000
• 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

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