2-(6-amino-2,3-difluorophenyl)ethan-1-ol

• ChemBase ID: 810616
• Molecular Formular: C8H9F2NO
• Molecular Mass: 173.1599664
• Monoisotopic Mass: 173.06522035
• SMILES: C(Cc1c(c(ccc1N)F)F)O
• Canonical SMILES: OCCc1c(N)ccc(c1F)F
• InChI: InChI=1S/C8H9F2NO/c9-6-1-2-7(11)5(3-4-12)8(6)10/h1-2,12H,3-4,11H2
• InChIKey: BRPOPHUWIWJPIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-amino-2,3-difluorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(6-amino-2,3-difluorophenyl)ethanol
• Synonyms: 6-AMINO-2,3-DIFLUOROBENZENEETHANOL

Database IDs

• CAS Number: 145689-33-4

CALCULATED PROPERTIES

• Acid pKa: 15.72791
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9503926
• LogD (pH = 7.4): 0.9510271
• Log P: 0.9510352
• Molar Refractivity: 42.7621 cm^3
• Polarizability: 15.163242 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%