3-chloro-4-(pyridin-2-ylmethoxy)aniline

• ChemBase ID: 265229
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: c1(cc(N)ccc1OCc1ncccc1)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)OCc1ccccn1
• InChI: InChI=1S/C12H11ClN2O/c13-11-7-9(14)4-5-12(11)16-8-10-3-1-2-6-15-10/h1-7H,8,14H2
• InChIKey: XCAPJQSICQSUJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(pyridin-2-ylmethoxy)aniline
• IUPAC Traditional name: 3-chloro-4-(pyridin-2-ylmethoxy)aniline
• Synonyms: 3-chloro-4-(pyridin-2-ylmethoxy)aniline

Database IDs

• MDL Number: MFCD08699389
• PubChem SID: 164321139
• PubChem CID: 16781212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1502142
• LogD (pH = 7.4): 2.1785965
• Log P: 2.1789658
• Molar Refractivity: 63.9599 cm^3
• Polarizability: 24.563013 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.97

Product Information

• Purity: 95%