5-fluoro-2-(3-methylphenoxy)aniline

• ChemBase ID: 19996
• Molecular Formular: C13H12FNO
• Molecular Mass: 217.2388832
• Monoisotopic Mass: 217.09029223
• SMILES: c1(c(cc(cc1)F)N)Oc1cc(ccc1)C
• Canonical SMILES: Fc1ccc(c(c1)N)Oc1cccc(c1)C
• InChI: InChI=1S/C13H12FNO/c1-9-3-2-4-11(7-9)16-13-6-5-10(14)8-12(13)15/h2-8H,15H2,1H3
• InChIKey: GQJDWGJUMNHTGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(3-methylphenoxy)aniline
• IUPAC Traditional name: 5-fluoro-2-(3-methylphenoxy)aniline
• Synonyms: 5-Fluoro-2-(3-methylphenoxy)aniline

Database IDs

• MDL Number: MFCD08687861
• PubChem SID: 160983303
• PubChem CID: 19627133

CALCULATED PROPERTIES

• Acid pKa: 19.132618
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3005826
• LogD (pH = 7.4): 3.3007286
• Log P: 3.3007305
• Molar Refractivity: 62.2568 cm^3
• Polarizability: 23.210007 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false