2-[(2-chloropyridin-4-yl)oxy]ethan-1-ol

• ChemBase ID: 242659
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: c1c(nccc1OCCO)Cl
• Canonical SMILES: OCCOc1ccnc(c1)Cl
• InChI: InChI=1S/C7H8ClNO2/c8-7-5-6(1-2-9-7)11-4-3-10/h1-2,5,10H,3-4H2
• InChIKey: ONKFFKIOIBVFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloropyridin-4-yl)oxy]ethan-1-ol
• IUPAC Traditional name: 2-[(2-chloropyridin-4-yl)oxy]ethanol
• Synonyms: 2-[(2-chloropyridin-4-yl)oxy]ethan-1-ol

Database IDs

• MDL Number: MFCD18885829
• PubChem SID: 164298569
• PubChem CID: 63778279

CALCULATED PROPERTIES

• Acid pKa: 15.102169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7315397
• LogD (pH = 7.4): 0.7320159
• Log P: 0.732022
• Molar Refractivity: 42.5227 cm^3
• Polarizability: 16.403183 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.946

Product Information

• Purity: 95%