4-(aminomethyl)-2-fluorophenol hydrobromide

• ChemBase ID: 277467
• Molecular Formular: C7H9BrFNO
• Molecular Mass: 222.0548632
• Monoisotopic Mass: 220.98515413
• SMILES: c1(c(ccc(c1)CN)O)F.Br
• Canonical SMILES: NCc1ccc(c(c1)F)O.Br
• InChI: InChI=1S/C7H8FNO.BrH/c8-6-3-5(4-9)1-2-7(6)10;/h1-3,10H,4,9H2;1H
• InChIKey: GRPUDCMDIWZQQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-2-fluorophenol hydrobromide
• IUPAC Traditional name: 4-(aminomethyl)-2-fluorophenol hydrobromide
• Synonyms: 4-(aminomethyl)-2-fluorophenol hydrobromide

Database IDs

• MDL Number: MFCD19982372
• PubChem SID: 164333377
• PubChem CID: 53532668

CALCULATED PROPERTIES

• Acid pKa: 8.189558
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9367689
• LogD (pH = 7.4): -0.6026288
• Log P: 0.08675292
• Molar Refractivity: 36.7287 cm^3
• Polarizability: 13.97292 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.667

Product Information

• Purity: 95%