5-bromo-2-(2-ethylphenoxy)aniline

• ChemBase ID: 20605
• Molecular Formular: C14H14BrNO
• Molecular Mass: 292.17106
• Monoisotopic Mass: 291.02587607
• SMILES: O(c1c(cc(cc1)Br)N)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1Oc1ccc(cc1N)Br
• InChI: InChI=1S/C14H14BrNO/c1-2-10-5-3-4-6-13(10)17-14-8-7-11(15)9-12(14)16/h3-9H,2,16H2,1H3
• InChIKey: RBBPYSHPPAXSCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08686993
• PubChem SID: 160983912
• PubChem CID: 26190432

CALCULATED PROPERTIES

• Acid pKa: 19.9752
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3709793
• LogD (pH = 7.4): 4.371345
• Log P: 4.37135
• Molar Refractivity: 74.2642 cm^3
• Polarizability: 28.099268 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false