3-chloro-2-(pyridin-3-yloxy)aniline

• ChemBase ID: 18115
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: c1(Oc2cnccc2)c(N)cccc1Cl
• Canonical SMILES: Nc1cccc(c1Oc1cccnc1)Cl
• InChI: InChI=1S/C11H9ClN2O/c12-9-4-1-5-10(13)11(9)15-8-3-2-6-14-7-8/h1-7H,13H2
• InChIKey: GVHXELSOINPUQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(pyridin-3-yloxy)aniline
• IUPAC Traditional name: 3-chloro-2-(pyridin-3-yloxy)aniline
• Synonyms: 3-Chloro-2-(pyridin-3-yloxy)-phenylamine; 3-chloro-2-(pyridin-3-yloxy)aniline

Database IDs

• MDL Number: MFCD04971006
• PubChem SID: 160981422
• PubChem CID: 6485400

CALCULATED PROPERTIES

• Acid pKa: 19.932068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9849858
• LogD (pH = 7.4): 2.0303614
• Log P: 2.0309794
• Molar Refractivity: 59.6471 cm^3
• Polarizability: 22.788626 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.459

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%