3-chloro-2-(2-ethylphenoxy)aniline

• ChemBase ID: 19597
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: c1(Oc2c(CC)cccc2)c(N)cccc1Cl
• Canonical SMILES: CCc1ccccc1Oc1c(N)cccc1Cl
• InChI: InChI=1S/C14H14ClNO/c1-2-10-6-3-4-9-13(10)17-14-11(15)7-5-8-12(14)16/h3-9H,2,16H2,1H3
• InChIKey: SBRDQRFRTFCIBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687301
• PubChem SID: 160982904
• PubChem CID: 26189192

CALCULATED PROPERTIES

• Acid pKa: 19.963305
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2062135
• LogD (pH = 7.4): 4.2066364
• Log P: 4.2066417
• Molar Refractivity: 71.4462 cm^3
• Polarizability: 27.287872 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