2,6-diaminophenol

• ChemBase ID: 796875
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: c1(c(cccc1N)N)O
• Canonical SMILES: Nc1cccc(c1O)N
• InChI: InChI=1S/C6H8N2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,7-8H2
• InChIKey: XBQYRNRIHZDZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diaminophenol
• IUPAC Traditional name: 2,6-diaminophenol
• Synonyms: 2,6-DiaMinophenol

Database IDs

• CAS Number: 22440-82-0

CALCULATED PROPERTIES

• Acid pKa: 11.210001
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.26388896
• LogD (pH = 7.4): 0.0068444344
• Log P: 0.011828586
• Molar Refractivity: 37.4397 cm^3
• Polarizability: 13.216617 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%