4-(3-bromophenoxy)-3-fluoroaniline

• ChemBase ID: 290557
• Molecular Formular: C12H9BrFNO
• Molecular Mass: 282.1083632
• Monoisotopic Mass: 280.98515413
• SMILES: Nc1ccc(Oc2cccc(Br)c2)c(F)c1
• Canonical SMILES: Nc1ccc(c(c1)F)Oc1cccc(c1)Br
• InChI: InChI=1S/C12H9BrFNO/c13-8-2-1-3-10(6-8)16-12-5-4-9(15)7-11(12)14/h1-7H,15H2
• InChIKey: ZXQXKGQSJLOELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenoxy)-3-fluoroaniline
• IUPAC Traditional name: 4-(3-bromophenoxy)-3-fluoroaniline
• Synonyms: 4-(3-Bromophenoxy)-3-fluoroaniline

Database IDs

• CAS Number: 1039920-66-5
• PubChem SID: 180676088
• PubChem CID: 28972712

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.553855
• LogD (pH = 7.4): 3.5560338
• Log P: 3.5560615
• Molar Refractivity: 64.8384 cm^3
• Polarizability: 24.290487 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%