2,3,5,6-tetrafluoro-4-(pentafluorophenyl)aniline

• ChemBase ID: 10597
• Molecular Formular: C12H2F9N
• Molecular Mass: 331.1366088
• Monoisotopic Mass: 331.00435305
• SMILES: c1(c(c(c(c(c1F)c1c(c(c(c(c1F)F)N)F)F)F)F)F)F
• Canonical SMILES: Fc1c(N)c(F)c(c(c1F)c1c(F)c(F)c(c(c1F)F)F)F
• InChI: InChI=1S/C12H2F9N/c13-3-1(4(14)8(18)9(19)7(3)17)2-5(15)10(20)12(22)11(21)6(2)16/h22H2
• InChIKey: DVKUPHGYOMHVDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluoro-4-(pentafluorophenyl)aniline
• IUPAC Traditional name: 2,3,5,6-tetrafluoro-4-(pentafluorophenyl)aniline
• Synonyms: 4-Aminononafluorobiphenyl 96%; 4-Aminononafluorobiphenyl

Database IDs

• CAS Number: 969-25-5
• MDL Number: MFCD00671483
• PubChem SID: 160973904
• PubChem CID: 630342

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.0758605
• Log P: 4.075863
• Molar Refractivity: 57.8422 cm^3
• Polarizability: 20.770689 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.7012205
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0758624

PROPERTIES

Physical Property

• Melting Point: 145-146°C; 146°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%