6-amino-2,3-difluorophenol hydrochloride

• ChemBase ID: 290989
• Molecular Formular: C6H6ClF2NO
• Molecular Mass: 181.5677464
• Monoisotopic Mass: 181.01059794
• SMILES: Oc1c(N)ccc(F)c1F.Cl
• Canonical SMILES: Nc1ccc(c(c1O)F)F.Cl
• InChI: InChI=1S/C6H5F2NO.ClH/c7-3-1-2-4(9)6(10)5(3)8;/h1-2,10H,9H2;1H
• InChIKey: CAEBUUDJUXQARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,3-difluorophenol hydrochloride
• IUPAC Traditional name: 6-amino-2,3-difluorophenol hydrochloride
• Synonyms: 6-Amino-2,3-difluorophenol hydrochloride

Database IDs

• CAS Number: 1330750-27-0
• PubChem SID: 180676520
• PubChem CID: 56776538

CALCULATED PROPERTIES

• Acid pKa: 8.407479
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1241711
• LogD (pH = 7.4): 1.0856757
• Log P: 1.1261584
• Molar Refractivity: 33.1721 cm^3
• Polarizability: 11.619952 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%