3-bromo-4-ethoxy-5-fluoroaniline

• ChemBase ID: 290311
• Molecular Formular: C8H9BrFNO
• Molecular Mass: 234.0655632
• Monoisotopic Mass: 232.98515413
• SMILES: Nc1cc(F)c(OCC)c(Br)c1
• Canonical SMILES: CCOc1c(F)cc(cc1Br)N
• InChI: InChI=1S/C8H9BrFNO/c1-2-12-8-6(9)3-5(11)4-7(8)10/h3-4H,2,11H2,1H3
• InChIKey: BKPHRBXTKLFFHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-ethoxy-5-fluoroaniline
• IUPAC Traditional name: 3-bromo-4-ethoxy-5-fluoroaniline
• Synonyms: 3-Bromo-4-ethoxy-5-fluoroaniline

Database IDs

• CAS Number: 1280786-90-4
• PubChem SID: 180675842
• PubChem CID: 13852155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2516694
• LogD (pH = 7.4): 2.2548702
• Log P: 2.2549112
• Molar Refractivity: 49.8094 cm^3
• Polarizability: 18.483965 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%