3-chloro-2-(2-propoxyethoxy)aniline

• ChemBase ID: 19582
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: c1(c(N)cccc1Cl)OCCOCCC
• Canonical SMILES: CCCOCCOc1c(N)cccc1Cl
• InChI: InChI=1S/C11H16ClNO2/c1-2-6-14-7-8-15-11-9(12)4-3-5-10(11)13/h3-5H,2,6-8,13H2,1H3
• InChIKey: FGXYVHMJJMTAQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687471
• PubChem SID: 160982889
• PubChem CID: 26189177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4161975
• LogD (pH = 7.4): 2.4229612
• Log P: 2.423048
• Molar Refractivity: 62.3425 cm^3
• Polarizability: 23.943666 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false