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

• ChemBase ID: 20625
• Molecular Formular: C18H14BrNO
• Molecular Mass: 340.21386
• Monoisotopic Mass: 339.02587607
• SMILES: c1(c(cc(cc1)Br)N)Oc1ccc(c2ccccc2)cc1
• Canonical SMILES: Brc1ccc(c(c1)N)Oc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C18H14BrNO/c19-15-8-11-18(17(20)12-15)21-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-12H,20H2
• InChIKey: NHMNTYPGYJNMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(4-phenylphenoxy)aniline
• IUPAC Traditional name: 5-bromo-2-(4-phenylphenoxy)aniline
• Synonyms: 2-([1,1'-Biphenyl]-4-yloxy)-5-bromoaniline

Database IDs

• MDL Number: MFCD08686927
• PubChem SID: 160983932
• PubChem CID: 26190470

CALCULATED PROPERTIES

• Acid pKa: 19.978146
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.060212
• LogD (pH = 7.4): 5.0605803
• Log P: 5.060585
• Molar Refractivity: 89.7582 cm^3
• Polarizability: 35.37983 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false