3-chloro-4-(4-ethoxyphenoxy)aniline

• ChemBase ID: 20083
• Molecular Formular: C14H14ClNO2
• Molecular Mass: 263.71946
• Monoisotopic Mass: 263.07130637
• SMILES: c1(c(cc(N)cc1)Cl)Oc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Oc1ccc(cc1Cl)N
• InChI: InChI=1S/C14H14ClNO2/c1-2-17-11-4-6-12(7-5-11)18-14-8-3-10(16)9-13(14)15/h3-9H,2,16H2,1H3
• InChIKey: ROBIZIQQNBEKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(4-ethoxyphenoxy)aniline
• IUPAC Traditional name: 3-chloro-4-(4-ethoxyphenoxy)aniline
• Synonyms: 3-Chloro-4-(4-ethoxyphenoxy)aniline

Database IDs

• MDL Number: MFCD08687298
• PubChem SID: 160983390
• PubChem CID: 13488460

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4428794
• LogD (pH = 7.4): 3.4477262
• Log P: 3.4477885
• Molar Refractivity: 73.0158 cm^3
• Polarizability: 28.038416 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