2-(4-fluorophenoxy)-1-iminoethan-1-aminium chloride

• ChemBase ID: 816279
• Molecular Formular: C8H9ClFN2O
• Molecular Mass: 203.6212632
• Monoisotopic Mass: 203.03874382
• SMILES: C(=N)(COc1ccc(cc1)F)[NH2+].[Cl-]
• Canonical SMILES: N=C(COc1ccc(cc1)F)[NH2+].[Cl-]
• InChI: InChI=1S/C8H9FN2O.ClH/c9-6-1-3-7(4-2-6)12-5-8(10)11;/h1-4H,5H2,(H3,10,11);1H
• InChIKey: GVELHLWKCQWEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxy)-1-iminoethan-1-aminium chloride
• IUPAC Traditional name: 2-(4-fluorophenoxy)-1-iminoethanaminium chloride
• Synonyms: 2-(4-FLUOROPHENOXY)-1-IMINO-1-ETHANAMINIUM CHLORIDE

Database IDs

• CAS Number: 318951-78-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7087498
• LogD (pH = 7.4): -1.3382539
• Log P: 0.6991454
• Molar Refractivity: 64.5313 cm^3
• Polarizability: 16.57218 Å^3
• Polar Surface Area: 60.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%