4-amino-2,6-difluorophenol hydrochloride

• ChemBase ID: 66971
• Molecular Formular: C6H6ClF2NO
• Molecular Mass: 181.5677464
• Monoisotopic Mass: 181.01059794
• SMILES: c1(c(cc(cc1F)N)F)O.Cl
• Canonical SMILES: Nc1cc(F)c(c(c1)F)O.Cl
• InChI: InChI=1S/C6H5F2NO.ClH/c7-4-1-3(9)2-5(8)6(4)10;/h1-2,10H,9H2;1H
• InChIKey: FSPHUCZMDAKFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,6-difluorophenol hydrochloride
• IUPAC Traditional name: 4-amino-2,6-difluorophenol hydrochloride
• Synonyms: 4-Amino-2,6-difluorophenol hydrochloride

Database IDs

• CAS Number: 220353-22-0
• MDL Number: MFCD12197391
• PubChem SID: 162032707
• PubChem CID: 22926320

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
• TSCA Listed: false

Product Information

• Purity: 95+%