4-azido-2,3,5,6-tetrafluoroaniline

• ChemBase ID: 161047
• Molecular Formular: C6H2F4N4
• Molecular Mass: 206.1004928
• Monoisotopic Mass: 206.02155896
• SMILES: c1(c(c(c(c(c1F)F)N=[N+]=[N-])F)F)N
• Canonical SMILES: [N-]=[N+]=Nc1c(F)c(F)c(c(c1F)F)N
• InChI: InChI=1S/C6H2F4N4/c7-1-3(9)6(13-14-12)4(10)2(8)5(1)11/h11H2
• InChIKey: JRTIIUJTWGUHFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azido-2,3,5,6-tetrafluoroaniline
• IUPAC Traditional name: 4-azido-2,3,5,6-tetrafluoroaniline
• Synonyms: 4-Azido-2,3,5,6-tetrafluoro-benzenamine; 4-Azido-2,3,5,6-tetrafluoroaniline; 4-Azidotetrafluoroaniline

Database IDs

• CAS Number: 294187-78-3
• PubChem SID: 162255182
• PubChem CID: 3501548

CALCULATED PROPERTIES

• Acid pKa: 12.817538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0214515
• LogD (pH = 7.4): 2.02145
• Log P: 2.135497
• Molar Refractivity: 41.9116 cm^3
• Polarizability: 13.208649 Å^3
• Polar Surface Area: 55.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Dark-Brown Solid
• Melting Point: >60°C dec.

DETAILS

Toronto Research Chemicals - A860750

A photoaffinity reagent.

REFERENCES

• Chehade, K.A. and Spielmann, H.P.: J. Org. Chem., 65, 4949 (2000)