5-bromo-2-(3-ethoxyphenoxy)aniline

• ChemBase ID: 20643
• Molecular Formular: C14H14BrNO2
• Molecular Mass: 308.17046
• Monoisotopic Mass: 307.02079069
• SMILES: c1(c(cc(cc1)Br)N)Oc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)Oc1ccc(cc1N)Br
• InChI: InChI=1S/C14H14BrNO2/c1-2-17-11-4-3-5-12(9-11)18-14-7-6-10(15)8-13(14)16/h3-9H,2,16H2,1H3
• InChIKey: YMWCZXMSUBGIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(3-ethoxyphenoxy)aniline
• IUPAC Traditional name: 5-bromo-2-(3-ethoxyphenoxy)aniline
• Synonyms: 5-Bromo-2-(3-ethoxyphenoxy)aniline

Database IDs

• MDL Number: MFCD08686991
• PubChem SID: 160983950
• PubChem CID: 26190504

CALCULATED PROPERTIES

• Acid pKa: 19.97336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6121867
• LogD (pH = 7.4): 3.6124926
• Log P: 3.6124964
• Molar Refractivity: 75.8338 cm^3
• Polarizability: 28.89104 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false