4-amino-2,3,5,6-tetrafluorophenol

• ChemBase ID: 240339
• Molecular Formular: C6H3F4NO
• Molecular Mass: 181.0877328
• Monoisotopic Mass: 181.0150766
• SMILES: c1(c(c(c(c(c1F)F)O)F)F)N
• Canonical SMILES: Nc1c(F)c(F)c(c(c1F)F)O
• InChI: InChI=1S/C6H3F4NO/c7-1-3(9)6(12)4(10)2(8)5(1)11/h12H,11H2
• InChIKey: FFRMSRDSTZTRKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,3,5,6-tetrafluorophenol
• IUPAC Traditional name: 4-amino-2,3,5,6-tetrafluorophenol
• Synonyms: 4-amino-2,3,5,6-tetrafluorophenol

Database IDs

• MDL Number: MFCD02181029
• PubChem SID: 164296249
• PubChem CID: 12904375

CALCULATED PROPERTIES

• Acid pKa: 6.8641634
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.393338
• LogD (pH = 7.4): 0.77756554
• Log P: 1.4115623
• Molar Refractivity: 33.6049 cm^3
• Polarizability: 11.511197 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.927

Product Information

• Purity: 95%