5-chloro-2-(4-ethoxyphenoxy)aniline

• ChemBase ID: 19693
• Molecular Formular: C14H14ClNO2
• Molecular Mass: 263.71946
• Monoisotopic Mass: 263.07130637
• SMILES: c1(c(cc(cc1)Cl)N)Oc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Oc1ccc(cc1N)Cl
• InChI: InChI=1S/C14H14ClNO2/c1-2-17-11-4-6-12(7-5-11)18-14-8-3-10(15)9-13(14)16/h3-9H,2,16H2,1H3
• InChIKey: WWIYDYKMHCBXHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(4-ethoxyphenoxy)aniline
• IUPAC Traditional name: 5-chloro-2-(4-ethoxyphenoxy)aniline
• Synonyms: 5-Chloro-2-(4-ethoxyphenoxy)aniline

Database IDs

• MDL Number: MFCD05263781
• PubChem SID: 160983000
• PubChem CID: 3770656

CALCULATED PROPERTIES

• Acid pKa: 19.762035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4475756
• LogD (pH = 7.4): 3.4477856
• Log P: 3.4477885
• Molar Refractivity: 73.0158 cm^3
• Polarizability: 28.013107 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