3-chloro-2-(2-ethoxyphenoxy)aniline

• ChemBase ID: 19588
• Molecular Formular: C14H14ClNO2
• Molecular Mass: 263.71946
• Monoisotopic Mass: 263.07130637
• SMILES: c1(Oc2c(OCC)cccc2)c(N)cccc1Cl
• Canonical SMILES: CCOc1ccccc1Oc1c(N)cccc1Cl
• InChI: InChI=1S/C14H14ClNO2/c1-2-17-12-8-3-4-9-13(12)18-14-10(15)6-5-7-11(14)16/h3-9H,2,16H2,1H3
• InChIKey: KTMLBNZKYZAYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(2-ethoxyphenoxy)aniline
• IUPAC Traditional name: 3-chloro-2-(2-ethoxyphenoxy)aniline
• Synonyms: 3-Chloro-2-(2-ethoxyphenoxy)aniline

Database IDs

• MDL Number: MFCD08687293
• PubChem SID: 160982895
• PubChem CID: 26189180

CALCULATED PROPERTIES

• Molar Refractivity: 73.0158 cm^3
• Polarizability: 28.04245 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.915234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4474587
• LogD (pH = 7.4): 3.4477842
• Log P: 3.4477885

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false