4-amino-2,5-difluorophenol

• ChemBase ID: 100142
• Molecular Formular: C6H5F2NO
• Molecular Mass: 145.1068064
• Monoisotopic Mass: 145.03392023
• SMILES: Oc1c(cc(c(c1)F)N)F
• Canonical SMILES: Nc1cc(F)c(cc1F)O
• InChI: InChI=1S/C6H5F2NO/c7-3-2-6(10)4(8)1-5(3)9/h1-2,10H,9H2
• InChIKey: RPNPSBJBVUOFBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 120103-19-7
• PubChem SID: 162086436
• PubChem CID: 2778762

CALCULATED PROPERTIES

• Acid pKa: 8.3979645
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.125266
• LogD (pH = 7.4): 1.0848554
• Log P: 1.1261584
• Molar Refractivity: 33.1721 cm^3
• Polarizability: 11.621527 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%