4-amino-2,6-difluorophenol

• ChemBase ID: 100143
• Molecular Formular: C6H5F2NO
• Molecular Mass: 145.1068064
• Monoisotopic Mass: 145.03392023
• SMILES: Oc1c(cc(cc1F)N)F
• Canonical SMILES: Nc1cc(F)c(c(c1)F)O
• InChI: InChI=1S/C6H5F2NO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H,9H2
• InChIKey: RFEOSYDHBGPXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,6-difluorophenol
• IUPAC Traditional name: 4-amino-2,6-difluorophenol
• Synonyms: 3,5-Difluoro-4-hydroxyaniline; 4-Amino-2,6-difluorophenol, tech; 4-amino-2,6-difluorophenol

Database IDs

• CAS Number: 126058-97-7
• MDL Number: MFCD03094493
• PubChem SID: 162086504
• PubChem CID: 2778764

CALCULATED PROPERTIES

• Acid pKa: 8.459401
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1230723
• LogD (pH = 7.4): 1.0900599
• Log P: 1.1261584
• Molar Refractivity: 33.1721 cm^3
• Polarizability: 11.620351 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant