3-chloro-4-(pyridin-4-yloxy)aniline

• ChemBase ID: 267117
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: c1(c(cc(N)cc1)Cl)Oc1ccncc1
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1ccncc1
• InChI: InChI=1S/C11H9ClN2O/c12-10-7-8(13)1-2-11(10)15-9-3-5-14-6-4-9/h1-7H,13H2
• InChIKey: RFMXRAUSNODZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(pyridin-4-yloxy)aniline
• IUPAC Traditional name: 3-chloro-4-(pyridin-4-yloxy)aniline
• Synonyms: 3-chloro-4-(pyridin-4-yloxy)aniline

Database IDs

• MDL Number: MFCD11650979
• PubChem SID: 164323027
• PubChem CID: 17950005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5702822
• LogD (pH = 7.4): 2.018206
• Log P: 2.0309794
• Molar Refractivity: 59.6471 cm^3
• Polarizability: 22.784184 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.279

Product Information

• Purity: 95%