5-bromo-2-(4-fluorophenoxy)aniline

• ChemBase ID: 20619
• Molecular Formular: C12H9BrFNO
• Molecular Mass: 282.1083632
• Monoisotopic Mass: 280.98515413
• SMILES: c1(c(cc(cc1)Br)N)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Oc1ccc(cc1N)Br
• InChI: InChI=1S/C12H9BrFNO/c13-8-1-6-12(11(15)7-8)16-10-4-2-9(14)3-5-10/h1-7H,15H2
• InChIKey: LDLZCMSKHTZAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(4-fluorophenoxy)aniline
• IUPAC Traditional name: 5-bromo-2-(4-fluorophenoxy)aniline
• Synonyms: 5-Bromo-2-(4-fluorophenoxy)aniline

Database IDs

• MDL Number: MFCD08686997
• PubChem SID: 160983926
• PubChem CID: 26190461

CALCULATED PROPERTIES

• Acid pKa: 19.980425
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5558496
• LogD (pH = 7.4): 3.556059
• Log P: 3.5560615
• Molar Refractivity: 64.8384 cm^3
• Polarizability: 24.291967 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